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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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/random-13215af2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random-13215af2/inputs/seq.fa: 1 curr_seq: _AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAUAGCGUUUUUUAGGAUAAAAAAUAGCGCAUCA 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 36 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: 185 n_atoms_counter: 185 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 36.000000 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: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -137.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775417 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -133.568029 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.601641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.601641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.601641 (E_RNA) where: Base-Base interactions energy: -91.104 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.083 local terms energy: -111.414473 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -14.086 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -197.478996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478996 (E_RNA) where: Base-Base interactions energy: -87.896 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.095 local terms energy: -109.487990 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -207.479346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.479346 (E_RNA) where: Base-Base interactions energy: -113.846 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.423 local terms energy: -93.210035 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -163.079533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.079533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.079533 (E_RNA) where: Base-Base interactions energy: -75.588 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.049 local terms energy: -87.443151 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -180.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770668 (E_RNA) where: Base-Base interactions energy: -91.379 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.186 local terms energy: -89.205057 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -150.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.013685 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -52.703 Base-Backbone interact. energy: -0.405 local terms energy: -75.748688 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -144.289426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.289426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289426 (E_RNA) where: Base-Base interactions energy: -73.601 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.462 local terms energy: -70.225737 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -12.720 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -135.396835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.396835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.396835 (E_RNA) where: Base-Base interactions energy: -4.835 where: short stacking energy: -4.835 Base-Backbone interact. energy: -0.000 local terms energy: -130.562133 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -137.010072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.010072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.010072 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -132.802682 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -137.010072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.010072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.010072 (E_RNA) where: Base-Base interactions energy: -4.207 where: short stacking energy: -4.207 Base-Backbone interact. energy: -0.000 local terms energy: -132.802682 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -9.011 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -245.316240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.316240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.316240 (E_RNA) where: Base-Base interactions energy: -126.404 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.009 local terms energy: -118.902753 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -249.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.574258 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.424 local terms energy: -99.242329 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -192.034406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.034406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.034406 (E_RNA) where: Base-Base interactions energy: -76.669 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.022 local terms energy: -115.342962 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.241 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -220.928309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928309 (E_RNA) where: Base-Base interactions energy: -132.218 where: short stacking energy: -58.631 Base-Backbone interact. energy: 0.161 local terms energy: -88.871245 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -203.734730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.734730 (E_RNA) where: Base-Base interactions energy: -120.406 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.792 local terms energy: -82.536481 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -10.150 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -203.902949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.902949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.902949 (E_RNA) where: Base-Base interactions energy: -106.505 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.561 local terms energy: -96.837738 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -149.597031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.597031 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -56.310 Base-Backbone interact. energy: 0.171 local terms energy: -78.973603 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -132.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.842531 (E_RNA) where: Base-Base interactions energy: -53.956 where: short stacking energy: -43.802 Base-Backbone interact. energy: -0.148 local terms energy: -78.738659 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -143.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.776614 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -40.428 Base-Backbone interact. energy: 1.324 local terms energy: -90.299786 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -11.222 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -110.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.315865 (E_RNA) where: Base-Base interactions energy: -47.478 where: short stacking energy: -30.681 Base-Backbone interact. energy: 0.202 local terms energy: -63.039821 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -268.049026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.049026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049026 (E_RNA) where: Base-Base interactions energy: -159.105 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.194 local terms energy: -108.750733 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.500 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -229.329512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.329512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.329512 (E_RNA) where: Base-Base interactions energy: -113.124 where: short stacking energy: -90.442 Base-Backbone interact. energy: -1.740 local terms energy: -114.464878 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -22.951 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -229.475805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.475805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475805 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -74.049 Base-Backbone interact. energy: 0.055 local terms energy: -87.165067 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -12.600 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -163.277118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.277118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.277118 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.273 local terms energy: -86.812153 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -11.091 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -218.574546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574546 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.216 local terms energy: -110.457955 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -213.403121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.403121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403121 (E_RNA) where: Base-Base interactions energy: -116.633 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.446 local terms energy: -96.323910 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -134.332655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.332655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.332655 (E_RNA) where: Base-Base interactions energy: -53.468 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.314 local terms energy: -80.551228 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -146.450075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.450075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.450075 (E_RNA) where: Base-Base interactions energy: -60.090 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.153 local terms energy: -86.206317 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -129.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894865 (E_RNA) where: Base-Base interactions energy: -63.576 where: short stacking energy: -29.992 Base-Backbone interact. energy: -0.982 local terms energy: -65.336855 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -9.693 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -111.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.835294 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -19.245 Base-Backbone interact. energy: -0.299 local terms energy: -69.283551 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -300.064909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.064909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.064909 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -94.867 Base-Backbone interact. energy: 2.340 local terms energy: -106.349894 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.431 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -277.350085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.350085 (E_RNA) where: Base-Base interactions energy: -174.358 where: short stacking energy: -82.539 Base-Backbone interact. energy: 0.323 local terms energy: -103.314853 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -14.651 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -200.653642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.653642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.653642 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.122 local terms energy: -94.185531 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -234.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.677124 (E_RNA) where: Base-Base interactions energy: -141.730 where: short stacking energy: -59.613 Base-Backbone interact. energy: -0.656 local terms energy: -92.291353 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -143.820080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820080 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.704 local terms energy: -82.534660 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.552 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -290.989259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.989259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.989259 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -87.700 Base-Backbone interact. energy: -1.378 local terms energy: -115.233196 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -132.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.664136 (E_RNA) where: Base-Base interactions energy: -46.983 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.901 local terms energy: -84.780235 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -157.984877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.984877 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.286 local terms energy: -84.926180 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -107.391537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.391537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.391537 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.272 local terms energy: -72.571581 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -15.782 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -130.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384917 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.417 local terms energy: -77.433601 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -306.656464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.656464 (E_RNA) where: Base-Base interactions energy: -188.842 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.455 local terms energy: -117.359039 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -256.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931746 (E_RNA) where: Base-Base interactions energy: -165.869 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.231 local terms energy: -90.831764 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -277.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.749597 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.126 local terms energy: -110.494875 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -196.331702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.331702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.331702 (E_RNA) where: Base-Base interactions energy: -108.523 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.520 local terms energy: -87.287931 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -16.529 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: 6 Temperature: 1.100000 Total energy: -299.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.940494 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -99.400 Base-Backbone interact. energy: -0.344 local terms energy: -103.324415 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -157.148913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.148913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.148913 (E_RNA) where: Base-Base interactions energy: -70.928 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.143 local terms energy: -86.078420 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -147.011738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.011738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.011738 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.139 local terms energy: -84.816682 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -4.945 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -152.733327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.733327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.733327 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -38.996 Base-Backbone interact. energy: 0.008 local terms energy: -71.294685 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -118.920741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.920741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.920741 (E_RNA) where: Base-Base interactions energy: -44.370 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.802 local terms energy: -73.749101 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.153899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.153899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.153899 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.481 local terms energy: -68.794710 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -290.512373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.512373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.512373 (E_RNA) where: Base-Base interactions energy: -180.404 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.666 local terms energy: -109.442444 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -292.165008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.165008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.165008 (E_RNA) where: Base-Base interactions energy: -175.358 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.047 local terms energy: -116.760343 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -264.927032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.927032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.927032 (E_RNA) where: Base-Base interactions energy: -171.214 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.518 local terms energy: -93.195040 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -322.999302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999302 (E_RNA) where: Base-Base interactions energy: -200.301 where: short stacking energy: -96.550 Base-Backbone interact. energy: 0.492 local terms energy: -123.191067 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -189.706658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.706658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.706658 (E_RNA) where: Base-Base interactions energy: -95.398 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.671 local terms energy: -93.637533 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -186.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.649301 (E_RNA) where: Base-Base interactions energy: -100.674 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.246 local terms energy: -85.729441 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -12.551 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -137.595604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.595604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.595604 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -45.923 Base-Backbone interact. energy: -0.427 local terms energy: -83.965991 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -122.910592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.910592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.910592 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.322 local terms energy: -79.230106 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -141.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.194663 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.777 local terms energy: -80.931211 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -4.525 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.233376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233376 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -33.223 Base-Backbone interact. energy: 1.812 local terms energy: -60.906994 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -316.803417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.803417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.803417 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.223 local terms energy: -119.593472 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -278.810111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.810111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.810111 (E_RNA) where: Base-Base interactions energy: -178.651 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.131 local terms energy: -100.027748 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.617 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -332.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.969496 (E_RNA) where: Base-Base interactions energy: -213.685 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.209 local terms energy: -119.075948 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -31.431 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -226.638405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.638405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.638405 (E_RNA) where: Base-Base interactions energy: -146.402 where: short stacking energy: -54.916 Base-Backbone interact. energy: 0.151 local terms energy: -80.387296 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -223.636769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.636769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.636769 (E_RNA) where: Base-Base interactions energy: -129.604 where: short stacking energy: -72.420 Base-Backbone interact. energy: 2.323 local terms energy: -96.356078 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -173.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.346416 (E_RNA) where: Base-Base interactions energy: -82.288 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.152 local terms energy: -90.905801 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -140.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.868956 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -52.672 Base-Backbone interact. energy: -1.582 local terms energy: -78.504718 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -9.038 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -139.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.944104 (E_RNA) where: Base-Base interactions energy: -50.898 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.144 local terms energy: -88.902145 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -134.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654824 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -26.937 Base-Backbone interact. energy: -1.076 local terms energy: -72.888940 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -106.355457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.355457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.355457 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -30.584 Base-Backbone interact. energy: 1.209 local terms energy: -69.327534 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -337.840189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.840189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.840189 (E_RNA) where: Base-Base interactions energy: -218.892 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.086 local terms energy: -118.861349 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.374 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: 9 Temperature: 0.950000 Total energy: -345.983468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.983468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983468 (E_RNA) where: Base-Base interactions energy: -227.647 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.599 local terms energy: -117.737514 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -31.730 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -249.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.042251 (E_RNA) where: Base-Base interactions energy: -151.318 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.185 local terms energy: -97.539946 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -254.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098553 (E_RNA) where: Base-Base interactions energy: -162.756 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.461 local terms energy: -90.881507 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -198.222571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.222571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.222571 (E_RNA) where: Base-Base interactions energy: -107.194 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.096 local terms energy: -90.932693 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -153.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.974176 (E_RNA) where: Base-Base interactions energy: -64.648 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.284 local terms energy: -89.041504 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -131.020732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.020732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.020732 (E_RNA) where: Base-Base interactions energy: -56.363 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.359 local terms energy: -74.299507 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -131.327364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.327364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.327364 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.090 local terms energy: -75.587154 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: 1.519 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -117.470422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.470422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.470422 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -34.906 Base-Backbone interact. energy: -0.491 local terms energy: -69.820308 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -14.440 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -145.529705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.529705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.529705 (E_RNA) where: Base-Base interactions energy: -55.472 where: short stacking energy: -52.705 Base-Backbone interact. energy: 0.475 local terms energy: -90.532267 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -347.269998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.269998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.269998 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.318 local terms energy: -117.960388 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -345.037992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.037992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.037992 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.346 local terms energy: -119.890738 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -265.141895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141895 (E_RNA) where: Base-Base interactions energy: -159.369 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.333 local terms energy: -105.439337 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -228.077198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.077198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.077198 (E_RNA) where: Base-Base interactions energy: -117.661 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.825 local terms energy: -109.591165 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -15.865 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -196.352224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.352224 (E_RNA) where: Base-Base interactions energy: -113.492 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.255 local terms energy: -82.605623 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -147.685338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.685338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.685338 (E_RNA) where: Base-Base interactions energy: -60.595 where: short stacking energy: -53.387 Base-Backbone interact. energy: -0.286 local terms energy: -86.804351 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -130.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.140482 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -32.563 Base-Backbone interact. energy: -1.674 local terms energy: -83.373544 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -124.784915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.784915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.784915 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -29.353 Base-Backbone interact. energy: 0.153 local terms energy: -80.604296 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -147.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.499024 (E_RNA) where: Base-Base interactions energy: -73.073 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.178 local terms energy: -74.248113 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -120.553069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.553069 (E_RNA) where: Base-Base interactions energy: -47.151 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.294 local terms energy: -73.108251 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.754 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -353.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.072756 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -108.714 Base-Backbone interact. energy: -0.252 local terms energy: -129.068115 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -348.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587324 (E_RNA) where: Base-Base interactions energy: -215.678 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.718 local terms energy: -132.191714 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -32.806 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -263.660037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.660037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.660037 (E_RNA) where: Base-Base interactions energy: -150.203 where: short stacking energy: -81.016 Base-Backbone interact. energy: 0.755 local terms energy: -114.211479 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -21.114 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -248.207741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.207741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.207741 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.309 local terms energy: -100.707822 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -16.466 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -227.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.217150 (E_RNA) where: Base-Base interactions energy: -128.401 where: short stacking energy: -61.393 Base-Backbone interact. energy: -1.211 local terms energy: -97.605068 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -168.936213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.936213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.936213 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -54.027 Base-Backbone interact. energy: -0.351 local terms energy: -88.431772 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -128.962576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.962576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.962576 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -44.155 Base-Backbone interact. energy: 0.495 local terms energy: -76.546956 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -155.280060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.280060 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -48.185 Base-Backbone interact. energy: -1.737 local terms energy: -85.672223 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -129.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.066242 (E_RNA) where: Base-Base interactions energy: -51.984 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.704 local terms energy: -76.378509 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -16.526 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -104.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.327318 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -27.719 Base-Backbone interact. energy: 0.236 local terms energy: -61.687141 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -349.959878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959878 (E_RNA) where: Base-Base interactions energy: -228.462 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.180 local terms energy: -121.317430 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -338.254950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254950 (E_RNA) where: Base-Base interactions energy: -209.765 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.744 local terms energy: -127.745813 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.697 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -282.380988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380988 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -67.007 Base-Backbone interact. energy: 0.402 local terms energy: -96.487561 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -265.792326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.792326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792326 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -77.816 Base-Backbone interact. energy: -1.551 local terms energy: -106.629464 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -167.522181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.522181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.522181 (E_RNA) where: Base-Base interactions energy: -84.536 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.467 local terms energy: -82.519141 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -220.523357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523357 (E_RNA) where: Base-Base interactions energy: -134.397 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.234 local terms energy: -85.892797 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -138.310142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.310142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.310142 (E_RNA) where: Base-Base interactions energy: -62.383 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.619 local terms energy: -75.308125 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -145.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.822392 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -37.556 Base-Backbone interact. energy: 0.725 local terms energy: -75.119367 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -5.085 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.421203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.421203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.421203 (E_RNA) where: Base-Base interactions energy: -35.123 where: short stacking energy: -28.289 Base-Backbone interact. energy: 0.077 local terms energy: -81.375684 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: 2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -120.525518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.525518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.525518 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -33.297 Base-Backbone interact. energy: 1.400 local terms energy: -71.444859 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -363.952029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.952029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.952029 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.679 local terms energy: -127.915514 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -316.472112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.472112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.472112 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.073 local terms energy: -110.844407 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -320.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746177 (E_RNA) where: Base-Base interactions energy: -200.969 where: short stacking energy: -82.480 Base-Backbone interact. energy: -1.671 local terms energy: -118.105863 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.560 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: 13 Temperature: 1.050000 Total energy: -269.613446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.613446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.613446 (E_RNA) where: Base-Base interactions energy: -173.819 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.030 local terms energy: -95.764346 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.235 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -189.441422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441422 (E_RNA) where: Base-Base interactions energy: -102.859 where: short stacking energy: -48.426 Base-Backbone interact. energy: -0.197 local terms energy: -86.385175 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -9.167 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: 13 Temperature: 1.150000 Total energy: -217.153926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.153926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.153926 (E_RNA) where: Base-Base interactions energy: -129.989 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.439 local terms energy: -86.725723 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.049 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -184.803497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803497 (E_RNA) where: Base-Base interactions energy: -93.432 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.665 local terms energy: -90.706612 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -139.089771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.089771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.089771 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.147 local terms energy: -85.857771 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -119.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627746 (E_RNA) where: Base-Base interactions energy: -48.048 where: short stacking energy: -25.411 Base-Backbone interact. energy: -2.229 local terms energy: -69.350992 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -116.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.780121 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.996 local terms energy: -67.122349 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: 7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -363.785187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.785187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.785187 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -100.436 Base-Backbone interact. energy: -1.051 local terms energy: -127.206169 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -334.689817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689817 (E_RNA) where: Base-Base interactions energy: -221.020 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.417 local terms energy: -113.252809 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -336.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.642399 (E_RNA) where: Base-Base interactions energy: -215.928 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.180 local terms energy: -120.534587 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -297.941915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.941915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.941915 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -85.026 Base-Backbone interact. energy: 1.359 local terms energy: -100.263365 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -277.059282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.059282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.059282 (E_RNA) where: Base-Base interactions energy: -180.739 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.308 local terms energy: -96.011660 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -187.801604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.801604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.801604 (E_RNA) where: Base-Base interactions energy: -98.871 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.363 local terms energy: -88.566934 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -194.713098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.713098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.713098 (E_RNA) where: Base-Base interactions energy: -100.247 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.158 local terms energy: -94.308022 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -137.059979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.059979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.059979 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.185 local terms energy: -73.626256 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -187.495152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.495152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.495152 (E_RNA) where: Base-Base interactions energy: -107.488 where: short stacking energy: -57.604 Base-Backbone interact. energy: -0.177 local terms energy: -79.830335 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -112.768753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.768753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.768753 (E_RNA) where: Base-Base interactions energy: -37.140 where: short stacking energy: -30.777 Base-Backbone interact. energy: 1.035 local terms energy: -76.663291 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -372.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596871 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -107.697 Base-Backbone interact. energy: -1.624 local terms energy: -121.243258 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -28.819 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -342.730510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.730510 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.697 local terms energy: -125.275088 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -33.824 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -339.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.684190 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -92.108 Base-Backbone interact. energy: 1.754 local terms energy: -99.030456 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -251.557645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.557645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.557645 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.058 local terms energy: -94.834847 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -19.043 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -271.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.329188 (E_RNA) where: Base-Base interactions energy: -168.908 where: short stacking energy: -76.367 Base-Backbone interact. energy: -0.808 local terms energy: -101.612947 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -227.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.513797 (E_RNA) where: Base-Base interactions energy: -148.210 where: short stacking energy: -50.921 Base-Backbone interact. energy: 1.326 local terms energy: -80.629835 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -12.359 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -188.111449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.111449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.111449 (E_RNA) where: Base-Base interactions energy: -108.907 where: short stacking energy: -65.740 Base-Backbone interact. energy: 0.583 local terms energy: -79.787647 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -187.553164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.553164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.553164 (E_RNA) where: Base-Base interactions energy: -97.818 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.684 local terms energy: -89.051487 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.898 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -124.842719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.842719 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.014 local terms energy: -66.156055 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: 5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -114.555291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.555291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.555291 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.667 local terms energy: -74.272989 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -366.127005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.127005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.127005 (E_RNA) where: Base-Base interactions energy: -243.452 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.381 local terms energy: -122.294247 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -336.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062132 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.694 local terms energy: -114.116590 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -336.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.038059 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -79.834 Base-Backbone interact. energy: -1.036 local terms energy: -95.506875 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -233.473308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.473308 (E_RNA) where: Base-Base interactions energy: -128.765 where: short stacking energy: -74.301 Base-Backbone interact. energy: 1.051 local terms energy: -105.759635 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -271.031102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.031102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.031102 (E_RNA) where: Base-Base interactions energy: -160.304 where: short stacking energy: -70.140 Base-Backbone interact. energy: 0.184 local terms energy: -110.911074 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -225.106211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.106211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.106211 (E_RNA) where: Base-Base interactions energy: -135.840 where: short stacking energy: -56.753 Base-Backbone interact. energy: 2.029 local terms energy: -91.295531 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -7.919 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -176.714555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.714555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.714555 (E_RNA) where: Base-Base interactions energy: -101.483 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.347 local terms energy: -74.884226 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -180.952870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.952870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.952870 (E_RNA) where: Base-Base interactions energy: -111.027 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.956 local terms energy: -68.969474 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -9.879 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -121.095045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.095045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.095045 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -36.988 Base-Backbone interact. energy: -0.429 local terms energy: -62.725405 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -104.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607916 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -23.542 Base-Backbone interact. energy: 0.205 local terms energy: -72.171055 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.159 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -372.588567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.588567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.588567 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.611 local terms energy: -123.789229 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -350.621559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.621559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.621559 (E_RNA) where: Base-Base interactions energy: -231.120 where: short stacking energy: -87.226 Base-Backbone interact. energy: 0.233 local terms energy: -119.734447 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -315.221565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.221565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.221565 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.602 local terms energy: -118.462090 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -27.072 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -277.234357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.234357 (E_RNA) where: Base-Base interactions energy: -161.418 where: short stacking energy: -79.477 Base-Backbone interact. energy: 0.341 local terms energy: -116.157256 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -27.379 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -254.287288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.287288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.287288 (E_RNA) where: Base-Base interactions energy: -157.051 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.579 local terms energy: -96.656462 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.298 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -187.284637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.284637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.284637 (E_RNA) where: Base-Base interactions energy: -101.267 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.905 local terms energy: -85.112664 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -161.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388551 (E_RNA) where: Base-Base interactions energy: -80.606 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.025 local terms energy: -80.758493 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -131.811072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.811072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.811072 (E_RNA) where: Base-Base interactions energy: -42.670 where: short stacking energy: -39.211 Base-Backbone interact. energy: 0.917 local terms energy: -90.057964 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -12.328 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: 17 Temperature: 1.300000 Total energy: -135.126602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.126602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.126602 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.462 local terms energy: -68.631978 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -120.555612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.555612 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.860 local terms energy: -72.397316 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -353.445252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445252 (E_RNA) where: Base-Base interactions energy: -241.867 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.530 local terms energy: -111.048249 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -23.651 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -360.588652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.588652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.588652 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -107.204 Base-Backbone interact. energy: 0.855 local terms energy: -126.291543 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.649 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -278.766848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.766848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.766848 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.200 local terms energy: -104.303580 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -313.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633020 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.058 local terms energy: -114.094553 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -271.152136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.152136 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.362 local terms energy: -114.036040 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -232.125179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.125179 (E_RNA) where: Base-Base interactions energy: -152.316 where: short stacking energy: -59.120 Base-Backbone interact. energy: 0.356 local terms energy: -80.165540 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.845 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -155.511772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.511772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.511772 (E_RNA) where: Base-Base interactions energy: -87.061 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.921 local terms energy: -67.529253 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -127.624553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.624553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.624553 (E_RNA) where: Base-Base interactions energy: -56.499 where: short stacking energy: -36.995 Base-Backbone interact. energy: -1.146 local terms energy: -69.978881 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -217.447361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.447361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.447361 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.114 local terms energy: -85.814945 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -103.847163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847163 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -31.061 Base-Backbone interact. energy: 6.898 local terms energy: -77.225857 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -362.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695320 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.893 local terms energy: -115.427684 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -26.371 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -360.898838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.898838 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.418 local terms energy: -120.303166 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -29.626 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -284.306664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.306664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.306664 (E_RNA) where: Base-Base interactions energy: -177.313 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.335 local terms energy: -106.659155 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -328.666827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.666827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.666827 (E_RNA) where: Base-Base interactions energy: -207.496 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.052 local terms energy: -121.119069 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -30.630 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: 19 Temperature: 1.100000 Total energy: -274.730227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.730227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.730227 (E_RNA) where: Base-Base interactions energy: -171.758 where: short stacking energy: -70.696 Base-Backbone interact. energy: -0.729 local terms energy: -102.242859 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -250.478717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.478717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.478717 (E_RNA) where: Base-Base interactions energy: -162.538 where: short stacking energy: -78.368 Base-Backbone interact. energy: 0.864 local terms energy: -88.804216 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -149.164852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.164852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.164852 (E_RNA) where: Base-Base interactions energy: -59.224 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.656 local terms energy: -89.284383 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -223.103437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.103437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.103437 (E_RNA) where: Base-Base interactions energy: -145.544 where: short stacking energy: -57.058 Base-Backbone interact. energy: 0.344 local terms energy: -77.903238 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -111.997671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997671 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -39.218 Base-Backbone interact. energy: -1.150 local terms energy: -69.384993 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -111.660785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660785 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -26.998 Base-Backbone interact. energy: -0.194 local terms energy: -71.054724 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -360.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.308659 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.338 local terms energy: -124.332183 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -349.726619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.726619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.726619 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.373 local terms energy: -121.109722 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -338.748384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.748384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.748384 (E_RNA) where: Base-Base interactions energy: -220.469 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.399 local terms energy: -117.880425 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.703 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -268.786102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.786102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.786102 (E_RNA) where: Base-Base interactions energy: -164.506 where: short stacking energy: -91.815 Base-Backbone interact. energy: 0.320 local terms energy: -104.600663 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.031 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -286.131218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.131218 (E_RNA) where: Base-Base interactions energy: -189.207 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.547 local terms energy: -96.377445 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -255.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.024179 (E_RNA) where: Base-Base interactions energy: -155.041 where: short stacking energy: -65.537 Base-Backbone interact. energy: -0.167 local terms energy: -99.815635 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -19.437 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -240.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.943066 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.072 local terms energy: -103.740617 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -130.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.997052 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.161 local terms energy: -78.091865 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -4.088 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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -109.621227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.621227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.621227 (E_RNA) where: Base-Base interactions energy: -34.017 where: short stacking energy: -25.508 Base-Backbone interact. energy: 0.126 local terms energy: -75.730124 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.708 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.758776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758776 (E_RNA) where: Base-Base interactions energy: -25.978 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.383 local terms energy: -82.397573 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -371.695214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.695214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.695214 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.611 local terms energy: -128.208763 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -32.044 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -333.224961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.224961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224961 (E_RNA) where: Base-Base interactions energy: -208.098 where: short stacking energy: -97.397 Base-Backbone interact. energy: -1.900 local terms energy: -123.226908 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.284 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -321.381031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.381031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.381031 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.737 local terms energy: -100.882877 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -279.924145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.924145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.924145 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.142 local terms energy: -104.976107 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -268.300303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.300303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.300303 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -67.654 Base-Backbone interact. energy: 2.287 local terms energy: -93.067210 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -7.429 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -295.605067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.605067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.605067 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -83.792 Base-Backbone interact. energy: -0.681 local terms energy: -101.023388 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -203.978444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978444 (E_RNA) where: Base-Base interactions energy: -116.204 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.832 local terms energy: -86.942786 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -139.483519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.483519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.483519 (E_RNA) where: Base-Base interactions energy: -66.342 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.267 local terms energy: -72.875134 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -135.224889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.224889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.224889 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -38.993 Base-Backbone interact. energy: 0.460 local terms energy: -83.667175 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -118.097576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.097576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.097576 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.240 local terms energy: -78.351818 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -5.105 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -344.330323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330323 (E_RNA) where: Base-Base interactions energy: -218.894 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.222 local terms energy: -125.214230 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -354.734829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.734829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734829 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.383 local terms energy: -127.216374 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.730 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -305.011740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.011740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.011740 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.518 local terms energy: -108.437958 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -274.692347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692347 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.108 local terms energy: -107.206791 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -21.523 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -306.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407098 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.952 local terms energy: -101.509289 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -251.235837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.235837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.235837 (E_RNA) where: Base-Base interactions energy: -157.077 where: short stacking energy: -71.486 Base-Backbone interact. energy: -2.009 local terms energy: -92.149249 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -246.436432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436432 (E_RNA) where: Base-Base interactions energy: -161.433 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.554 local terms energy: -84.449306 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.492 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -122.528131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.528131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.528131 (E_RNA) where: Base-Base interactions energy: -49.373 where: short stacking energy: -47.582 Base-Backbone interact. energy: 1.230 local terms energy: -74.385161 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -127.036111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036111 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -37.978 Base-Backbone interact. energy: -0.768 local terms energy: -83.337800 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -120.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.612623 (E_RNA) where: Base-Base interactions energy: -32.433 where: short stacking energy: -32.036 Base-Backbone interact. energy: -2.313 local terms energy: -85.866359 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -351.816131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.816131 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.463 local terms energy: -127.351226 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.594 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -358.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882049 (E_RNA) where: Base-Base interactions energy: -246.771 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.495 local terms energy: -111.615757 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -297.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.898996 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -80.351 Base-Backbone interact. energy: -0.292 local terms energy: -104.017718 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -331.333926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.333926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.333926 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -89.726 Base-Backbone interact. energy: -1.099 local terms energy: -103.534165 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -20.502 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -244.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696854 (E_RNA) where: Base-Base interactions energy: -141.915 where: short stacking energy: -75.937 Base-Backbone interact. energy: 0.480 local terms energy: -103.261633 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -241.440534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.440534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.440534 (E_RNA) where: Base-Base interactions energy: -140.078 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.111 local terms energy: -101.251354 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.222 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -323.836919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.836919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.836919 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -90.384 Base-Backbone interact. energy: -1.839 local terms energy: -114.375993 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.074 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -151.621184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.621184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.621184 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.142 local terms energy: -92.859852 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -116.982396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.982396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.982396 (E_RNA) where: Base-Base interactions energy: -44.046 where: short stacking energy: -31.992 Base-Backbone interact. energy: -1.182 local terms energy: -71.753813 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -106.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427763 (E_RNA) where: Base-Base interactions energy: -30.413 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.295 local terms energy: -75.719936 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -371.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939854 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -110.083 Base-Backbone interact. energy: -1.242 local terms energy: -117.126843 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -31.405 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -355.068494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.068494 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.584 local terms energy: -130.173450 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.962 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -351.790666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790666 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -94.284 Base-Backbone interact. energy: -0.309 local terms energy: -117.572181 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.594 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -306.365146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.365146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.365146 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -78.473 Base-Backbone interact. energy: 0.120 local terms energy: -105.985996 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -243.192223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.192223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.192223 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.051 local terms energy: -99.056016 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -22.088 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -239.211825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.211825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.211825 (E_RNA) where: Base-Base interactions energy: -153.269 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.367 local terms energy: -85.576180 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -18.629 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: 24 Temperature: 1.200000 Total energy: -323.798606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798606 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.413 local terms energy: -111.036244 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -124.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.916869 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -45.921 Base-Backbone interact. energy: -1.086 local terms energy: -65.465358 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -12.258 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -123.208693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.208693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.208693 (E_RNA) where: Base-Base interactions energy: -47.760 where: short stacking energy: -38.236 Base-Backbone interact. energy: -0.605 local terms energy: -74.844152 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.066439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066439 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -27.771 Base-Backbone interact. energy: 0.473 local terms energy: -76.755778 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -360.608632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.608632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608632 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -103.174 Base-Backbone interact. energy: -1.712 local terms energy: -121.905519 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -392.757142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.757142 (E_RNA) where: Base-Base interactions energy: -265.511 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.005 local terms energy: -127.240384 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -33.358 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -341.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188666 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -98.442 Base-Backbone interact. energy: 2.014 local terms energy: -111.647950 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -304.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.050347 (E_RNA) where: Base-Base interactions energy: -202.513 where: short stacking energy: -78.821 Base-Backbone interact. energy: -1.200 local terms energy: -100.337797 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -224.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199210 (E_RNA) where: Base-Base interactions energy: -109.678 where: short stacking energy: -67.628 Base-Backbone interact. energy: 1.197 local terms energy: -115.717764 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.519 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -331.911394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.911394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911394 (E_RNA) where: Base-Base interactions energy: -237.992 where: short stacking energy: -82.038 Base-Backbone interact. energy: 2.530 local terms energy: -96.449058 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -22.199 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -218.904244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.904244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.904244 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.480 local terms energy: -100.322724 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -129.800993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.800993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.800993 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.331 local terms energy: -85.503074 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -4.811 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: 25 Temperature: 1.300000 Total energy: -126.291319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.291319 (E_RNA) where: Base-Base interactions energy: -53.945 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.503 local terms energy: -71.842580 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -18.031 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -131.432250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.432250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.432250 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.224 local terms energy: -77.221044 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -399.020484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.020484 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.596 local terms energy: -121.501718 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -355.268627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.268627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.268627 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.942 local terms energy: -121.068445 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -336.521455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.521455 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -102.011 Base-Backbone interact. energy: 0.315 local terms energy: -121.465427 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -34.635 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -331.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315838 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -88.057 Base-Backbone interact. energy: 0.555 local terms energy: -108.707247 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -21.211 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -332.220109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.220109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.220109 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -97.892 Base-Backbone interact. energy: 0.246 local terms energy: -112.708320 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -277.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.819827 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.010 local terms energy: -97.510402 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -243.581054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.581054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.581054 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.203 local terms energy: -102.080767 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -126.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176814 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -38.938 Base-Backbone interact. energy: -0.160 local terms energy: -86.172407 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -155.538749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.538749 (E_RNA) where: Base-Base interactions energy: -72.604 where: short stacking energy: -32.294 Base-Backbone interact. energy: -0.280 local terms energy: -82.655085 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -117.756167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.756167 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -44.919 Base-Backbone interact. energy: 0.511 local terms energy: -71.625920 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.050 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -401.475949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.475949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.475949 (E_RNA) where: Base-Base interactions energy: -267.537 where: short stacking energy: -121.396 Base-Backbone interact. energy: -1.250 local terms energy: -132.689662 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -372.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761696 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -108.654 Base-Backbone interact. energy: -1.295 local terms energy: -124.893025 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -338.147133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.147133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.147133 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -98.825 Base-Backbone interact. energy: 1.766 local terms energy: -121.192644 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -327.093771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.093771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.093771 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.185 local terms energy: -109.705643 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -288.023983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.023983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.023983 (E_RNA) where: Base-Base interactions energy: -197.078 where: short stacking energy: -71.267 Base-Backbone interact. energy: -1.153 local terms energy: -89.792381 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -300.458110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.458110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458110 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.816 local terms energy: -108.852350 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -263.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.439204 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.270 local terms energy: -111.978640 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -127.436026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436026 (E_RNA) where: Base-Base interactions energy: -55.825 where: short stacking energy: -40.512 Base-Backbone interact. energy: -0.661 local terms energy: -70.950034 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -1.911 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -122.576453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.576453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.576453 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -36.954 Base-Backbone interact. energy: -0.305 local terms energy: -63.920680 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -108.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.629807 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -36.994 Base-Backbone interact. energy: 6.343 local terms energy: -69.245006 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -363.578215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.578215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.578215 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -115.824 Base-Backbone interact. energy: -1.128 local terms energy: -121.182082 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -389.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357220 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -113.161 Base-Backbone interact. energy: 0.490 local terms energy: -131.609469 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.295 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -334.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775676 (E_RNA) where: Base-Base interactions energy: -216.926 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.026 local terms energy: -117.823216 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -321.245443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.245443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.245443 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -94.417 Base-Backbone interact. energy: 0.547 local terms energy: -108.252435 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -319.531751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.531751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.531751 (E_RNA) where: Base-Base interactions energy: -192.843 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.210 local terms energy: -126.478432 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -25.379 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: 28 Temperature: 1.150000 Total energy: -257.431214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.431214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.431214 (E_RNA) where: Base-Base interactions energy: -160.988 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.915 local terms energy: -95.528872 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -19.234 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -248.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.013073 (E_RNA) where: Base-Base interactions energy: -154.835 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.686 local terms energy: -92.492078 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -19.486 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -123.651019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.651019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.651019 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.164 local terms energy: -73.780163 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -109.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188369 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -31.501 Base-Backbone interact. energy: 2.808 local terms energy: -63.232101 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -113.122896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.122896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.122896 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -35.324 Base-Backbone interact. energy: 0.360 local terms energy: -69.027448 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: 0.648 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -358.375594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.375594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.375594 (E_RNA) where: Base-Base interactions energy: -245.766 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.669 local terms energy: -111.940918 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -397.857709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.857709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.857709 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.616 local terms energy: -130.910457 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -36.618 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -340.916494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.916494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.916494 (E_RNA) where: Base-Base interactions energy: -214.798 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.004 local terms energy: -126.114715 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.560 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -322.216160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.216160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216160 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.429 local terms energy: -107.850152 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -306.073503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.073503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073503 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.321 local terms energy: -103.636590 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -265.505095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.505095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.505095 (E_RNA) where: Base-Base interactions energy: -167.941 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.338 local terms energy: -97.225507 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -263.799610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799610 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.128 local terms energy: -106.320842 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -134.457918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.457918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.457918 (E_RNA) where: Base-Base interactions energy: -50.054 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.230 local terms energy: -84.173519 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -120.499102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.499102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.499102 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.415 local terms energy: -80.069495 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -122.312801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.312801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.312801 (E_RNA) where: Base-Base interactions energy: -38.945 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.158 local terms energy: -83.209272 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -404.869546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.869546 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.338 local terms energy: -131.184372 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -365.070568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.070568 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -108.460 Base-Backbone interact. energy: -1.449 local terms energy: -127.022985 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -331.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756318 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -96.523 Base-Backbone interact. energy: 0.011 local terms energy: -118.422480 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -23.594 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -308.919763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.919763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919763 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.643 local terms energy: -120.770743 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -31.358 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -261.437370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.437370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.437370 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -70.282 Base-Backbone interact. energy: -0.416 local terms energy: -95.277666 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -307.145306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145306 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.806 local terms energy: -99.227414 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -256.832926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.832926 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.119 local terms energy: -92.249287 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -157.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.031147 (E_RNA) where: Base-Base interactions energy: -72.387 where: short stacking energy: -48.611 Base-Backbone interact. energy: 0.155 local terms energy: -84.798825 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -136.225641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225641 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -43.030 Base-Backbone interact. energy: 1.282 local terms energy: -79.071303 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -110.968498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968498 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.321 local terms energy: -74.815990 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -12.614 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: 31 Temperature: 0.900000 Total energy: -390.200742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200742 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.539 local terms energy: -127.133161 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.523 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: 31 Temperature: 0.950000 Total energy: -344.438566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.438566 (E_RNA) where: Base-Base interactions energy: -222.902 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.246 local terms energy: -121.290480 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -357.581019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.581019 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.580 local terms energy: -118.390925 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -319.250728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.250728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250728 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.523 local terms energy: -98.680756 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -16.472 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -307.224282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.224282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.224282 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.327 local terms energy: -115.902210 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -295.999703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.999703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.999703 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.051 local terms energy: -110.934795 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -283.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.491481 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -76.750 Base-Backbone interact. energy: -0.976 local terms energy: -104.819856 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -135.491594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.491594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.491594 (E_RNA) where: Base-Base interactions energy: -84.790 where: short stacking energy: -39.161 Base-Backbone interact. energy: 1.023 local terms energy: -51.724487 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -13.961 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.282457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.282457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.282457 (E_RNA) where: Base-Base interactions energy: -76.362 where: short stacking energy: -44.062 Base-Backbone interact. energy: 0.988 local terms energy: -73.908341 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -110.436301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436301 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.245 local terms energy: -71.299430 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -6.787 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: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -398.858684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.858684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.858684 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.549 local terms energy: -122.960579 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -376.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.940046 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.065 local terms energy: -130.404294 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -32.100 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -346.855026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855026 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.619 local terms energy: -118.584420 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -339.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.589575 (E_RNA) where: Base-Base interactions energy: -227.425 where: short stacking energy: -88.067 Base-Backbone interact. energy: 1.331 local terms energy: -113.496046 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -315.856512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.856512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.856512 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.188 local terms energy: -116.298343 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -296.185515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.185515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.185515 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.629 local terms energy: -102.679268 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -20.793 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -282.636972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.636972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.636972 (E_RNA) where: Base-Base interactions energy: -183.089 where: short stacking energy: -82.673 Base-Backbone interact. energy: 0.145 local terms energy: -99.693352 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -15.951 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -139.385384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.385384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.385384 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -43.696 Base-Backbone interact. energy: 1.704 local terms energy: -73.174610 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -132.582502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.582502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.582502 (E_RNA) where: Base-Base interactions energy: -56.197 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.500 local terms energy: -75.885075 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.352 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -125.209736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209736 (E_RNA) where: Base-Base interactions energy: -45.888 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.161 local terms energy: -79.159983 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -413.566437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.566437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.566437 (E_RNA) where: Base-Base interactions energy: -275.417 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.147 local terms energy: -138.002776 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -38.568 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: 33 Temperature: 0.950000 Total energy: -397.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222169 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.003 local terms energy: -135.055753 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -328.172633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172633 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -84.466 Base-Backbone interact. energy: -1.027 local terms energy: -112.620192 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -309.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.602800 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.804 local terms energy: -91.775917 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -309.606643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.606643 (E_RNA) where: Base-Base interactions energy: -214.868 where: short stacking energy: -86.952 Base-Backbone interact. energy: 0.399 local terms energy: -95.138137 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.761 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -284.749127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.749127 (E_RNA) where: Base-Base interactions energy: -169.817 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.567 local terms energy: -114.365161 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -296.218850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.218850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218850 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.043 local terms energy: -102.648777 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -21.841 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -126.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.242845 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.316 local terms energy: -85.704374 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -119.124625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.124625 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.884 local terms energy: -80.447540 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -118.161446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.161446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.161446 (E_RNA) where: Base-Base interactions energy: -54.184 where: short stacking energy: -35.740 Base-Backbone interact. energy: -1.555 local terms energy: -62.422430 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -1.459 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: 34 Temperature: 0.900000 Total energy: -393.867356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.867356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.867356 (E_RNA) where: Base-Base interactions energy: -271.288 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.253 local terms energy: -122.327079 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -396.395887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.395887 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.129 local terms energy: -127.774439 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -331.622618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.622618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.622618 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.088 local terms energy: -121.792001 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -307.861569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.861569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.861569 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -83.061 Base-Backbone interact. energy: -1.531 local terms energy: -112.159326 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -317.335760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.335760 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.138 local terms energy: -112.230064 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -286.082202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.082202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.082202 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -74.741 Base-Backbone interact. energy: 1.136 local terms energy: -98.972761 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -305.339267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.339267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339267 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.536 local terms energy: -112.662168 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -119.995944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.995944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.995944 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -29.793 Base-Backbone interact. energy: 1.440 local terms energy: -87.670416 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -158.223720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.223720 (E_RNA) where: Base-Base interactions energy: -75.702 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.403 local terms energy: -82.118687 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -111.687207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.687207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.687207 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.629 local terms energy: -75.714726 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -400.297959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.297959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297959 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.007 local terms energy: -138.286091 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -396.950292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.950292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.950292 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.159 local terms energy: -125.399572 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -34.135 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -363.049366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.049366 (E_RNA) where: Base-Base interactions energy: -239.721 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.140 local terms energy: -123.188783 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -313.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184206 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.157 local terms energy: -111.332934 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -328.011609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.011609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.011609 (E_RNA) where: Base-Base interactions energy: -203.879 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.525 local terms energy: -123.607417 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -295.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.030758 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -77.520 Base-Backbone interact. energy: -1.122 local terms energy: -112.841139 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -207.743134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743134 (E_RNA) where: Base-Base interactions energy: -125.876 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.591 local terms energy: -81.277001 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -142.788287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.788287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.788287 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.091 local terms energy: -74.314740 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -114.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.228081 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -39.112 Base-Backbone interact. energy: -1.072 local terms energy: -70.345827 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.924 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: 35 Temperature: 1.350000 Total energy: -116.149494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.149494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.149494 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.872 local terms energy: -70.037838 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -402.916104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.916104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.916104 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.113 local terms energy: -127.564931 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.128 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: 36 Temperature: 0.950000 Total energy: -403.790982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.790982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.790982 (E_RNA) where: Base-Base interactions energy: -267.642 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.583 local terms energy: -135.566056 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -383.988968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.988968 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.790 local terms energy: -128.587302 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -312.036466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.036466 (E_RNA) where: Base-Base interactions energy: -196.571 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.042 local terms energy: -115.423968 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -28.670 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -318.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053738 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.615 local terms energy: -91.798459 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -310.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637876 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.098 local terms energy: -106.787705 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -179.053312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.053312 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -40.131 Base-Backbone interact. energy: -1.373 local terms energy: -81.200991 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -169.295468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.295468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295468 (E_RNA) where: Base-Base interactions energy: -84.968 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.945 local terms energy: -83.382400 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -126.015629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.015629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.015629 (E_RNA) where: Base-Base interactions energy: -56.390 where: short stacking energy: -45.204 Base-Backbone interact. energy: -0.577 local terms energy: -69.048174 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -125.526715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526715 (E_RNA) where: Base-Base interactions energy: -51.761 where: short stacking energy: -34.086 Base-Backbone interact. energy: -0.038 local terms energy: -73.727697 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -396.430302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.430302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.430302 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -115.842 Base-Backbone interact. energy: 0.227 local terms energy: -125.126787 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -33.295 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -388.556257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.556257 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.142 local terms energy: -119.900132 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -383.563708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.563708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563708 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.018 local terms energy: -122.414495 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -312.503774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.503774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503774 (E_RNA) where: Base-Base interactions energy: -205.601 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.323 local terms energy: -106.579742 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.499 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -317.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112436 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.164 local terms energy: -105.909205 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -300.785780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.785780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.785780 (E_RNA) where: Base-Base interactions energy: -185.007 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.022 local terms energy: -115.757098 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -168.644414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.644414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.644414 (E_RNA) where: Base-Base interactions energy: -91.423 where: short stacking energy: -53.832 Base-Backbone interact. energy: 1.320 local terms energy: -78.540790 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -208.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068432 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.202 local terms energy: -94.252090 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -10.875 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -139.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.458277 (E_RNA) where: Base-Base interactions energy: -61.181 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.335 local terms energy: -77.942120 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -17.969 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -105.898140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898140 (E_RNA) where: Base-Base interactions energy: -42.549 where: short stacking energy: -31.178 Base-Backbone interact. energy: -0.380 local terms energy: -62.968930 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -12.460 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -401.021741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.021741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.021741 (E_RNA) where: Base-Base interactions energy: -274.682 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.546 local terms energy: -125.793300 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.530 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: 38 Temperature: 0.950000 Total energy: -385.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716546 (E_RNA) where: Base-Base interactions energy: -262.487 where: short stacking energy: -105.881 Base-Backbone interact. energy: -0.777 local terms energy: -122.452593 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -375.193587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193587 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.200 local terms energy: -120.445593 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -320.491682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.491682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.491682 (E_RNA) where: Base-Base interactions energy: -212.387 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.144 local terms energy: -107.960039 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -310.500120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500120 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.035 local terms energy: -110.880176 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -291.899080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.899080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.899080 (E_RNA) where: Base-Base interactions energy: -188.300 where: short stacking energy: -93.174 Base-Backbone interact. energy: 1.863 local terms energy: -105.461270 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -22.079 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -220.914541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.914541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914541 (E_RNA) where: Base-Base interactions energy: -128.171 where: short stacking energy: -67.348 Base-Backbone interact. energy: 0.325 local terms energy: -93.069025 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -14.468 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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -188.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.020982 (E_RNA) where: Base-Base interactions energy: -116.681 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.646 local terms energy: -70.693468 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -7.199 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -122.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.245771 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.098 local terms energy: -79.749321 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -120.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.764906 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -37.217 Base-Backbone interact. energy: -0.384 local terms energy: -74.659811 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -404.724902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.724902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.724902 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.145 local terms energy: -125.475083 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.815 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: 39 Temperature: 0.950000 Total energy: -396.570266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.570266 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.000 local terms energy: -133.130131 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -365.858003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858003 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.739 local terms energy: -122.108636 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -26.511 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -310.714415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.714415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.714415 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -92.188 Base-Backbone interact. energy: 0.330 local terms energy: -107.103645 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -22.829 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: 39 Temperature: 1.100000 Total energy: -315.478349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478349 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -104.889 Base-Backbone interact. energy: -0.011 local terms energy: -115.180941 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -31.312 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -229.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451737 (E_RNA) where: Base-Base interactions energy: -128.796 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.996 local terms energy: -99.659064 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -295.155313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.155313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.155313 (E_RNA) where: Base-Base interactions energy: -187.547 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.275 local terms energy: -107.333722 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -136.602895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.602895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602895 (E_RNA) where: Base-Base interactions energy: -47.053 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.006 local terms energy: -89.543755 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -168.008860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.008860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.008860 (E_RNA) where: Base-Base interactions energy: -91.744 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.114 local terms energy: -76.150116 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -10.794 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -112.360621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.360621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.360621 (E_RNA) where: Base-Base interactions energy: -37.994 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.323 local terms energy: -74.043912 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -7.933 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -404.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.250070 (E_RNA) where: Base-Base interactions energy: -274.914 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.141 local terms energy: -129.195621 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -407.441276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.441276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.441276 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.004 local terms energy: -128.192373 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.195 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -323.507008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507008 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.537 local terms energy: -117.373011 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -353.140374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140374 (E_RNA) where: Base-Base interactions energy: -234.776 where: short stacking energy: -106.005 Base-Backbone interact. energy: -0.056 local terms energy: -118.308587 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -325.828837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.828837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.828837 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -92.724 Base-Backbone interact. energy: 1.184 local terms energy: -111.286244 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -232.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837518 (E_RNA) where: Base-Base interactions energy: -137.288 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.393 local terms energy: -95.156803 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -19.214 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -306.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.262052 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -86.982 Base-Backbone interact. energy: -0.129 local terms energy: -106.934145 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -131.488433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.488433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.488433 (E_RNA) where: Base-Base interactions energy: -54.753 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.300 local terms energy: -76.435101 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.249 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -171.692629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.692629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.692629 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -50.044 Base-Backbone interact. energy: -0.371 local terms energy: -66.627861 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -126.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.127646 (E_RNA) where: Base-Base interactions energy: -58.936 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.326 local terms energy: -66.865927 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -403.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.934089 (E_RNA) where: Base-Base interactions energy: -274.563 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.034 local terms energy: -129.337283 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -39.197 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -403.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746327 (E_RNA) where: Base-Base interactions energy: -279.189 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.241 local terms energy: -124.315786 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -35.160 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -316.986421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.986421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.986421 (E_RNA) where: Base-Base interactions energy: -207.069 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.656 local terms energy: -109.260857 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -358.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047061 (E_RNA) where: Base-Base interactions energy: -239.179 where: short stacking energy: -105.707 Base-Backbone interact. energy: 0.168 local terms energy: -119.035675 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -335.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.593927 (E_RNA) where: Base-Base interactions energy: -220.486 where: short stacking energy: -86.556 Base-Backbone interact. energy: 0.753 local terms energy: -115.861271 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -300.654642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.654642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.654642 (E_RNA) where: Base-Base interactions energy: -200.279 where: short stacking energy: -95.421 Base-Backbone interact. energy: 0.794 local terms energy: -101.169871 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -208.931892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931892 (E_RNA) where: Base-Base interactions energy: -120.777 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.747 local terms energy: -87.407862 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -195.772286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.772286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.772286 (E_RNA) where: Base-Base interactions energy: -122.389 where: short stacking energy: -59.897 Base-Backbone interact. energy: -1.277 local terms energy: -72.106507 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -125.869491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.869491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.869491 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.772 local terms energy: -78.873115 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: 4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -124.433570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433570 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.270 local terms energy: -80.952792 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -399.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101804 (E_RNA) where: Base-Base interactions energy: -273.383 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.423 local terms energy: -125.295712 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -405.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006424 (E_RNA) where: Base-Base interactions energy: -283.071 where: short stacking energy: -121.315 Base-Backbone interact. energy: 0.588 local terms energy: -122.523695 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -358.046031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.046031 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -107.389 Base-Backbone interact. energy: -0.102 local terms energy: -118.908504 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -311.102465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.102465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.102465 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.155 local terms energy: -101.199811 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -353.436833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.436833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.436833 (E_RNA) where: Base-Base interactions energy: -239.868 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.660 local terms energy: -112.908479 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -28.954 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -326.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.599660 (E_RNA) where: Base-Base interactions energy: -221.593 where: short stacking energy: -98.667 Base-Backbone interact. energy: -1.341 local terms energy: -103.665034 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -207.460858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.460858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.460858 (E_RNA) where: Base-Base interactions energy: -113.239 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.476 local terms energy: -93.746450 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -183.994694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.994694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.994694 (E_RNA) where: Base-Base interactions energy: -92.906 where: short stacking energy: -50.809 Base-Backbone interact. energy: 0.326 local terms energy: -91.414189 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -117.024197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.024197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.024197 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.398 local terms energy: -78.669332 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -120.166209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.166209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.166209 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -40.031 Base-Backbone interact. energy: -0.492 local terms energy: -69.253446 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -0.608 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -401.098991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.098991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.098991 (E_RNA) where: Base-Base interactions energy: -268.396 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.290 local terms energy: -132.412211 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -32.991 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -401.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.638397 (E_RNA) where: Base-Base interactions energy: -276.752 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.012 local terms energy: -124.873707 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -361.210811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.210811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.210811 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.573 local terms energy: -115.921205 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -344.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.980068 (E_RNA) where: Base-Base interactions energy: -222.035 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.278 local terms energy: -122.667234 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -30.590 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -301.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393838 (E_RNA) where: Base-Base interactions energy: -194.055 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.065 local terms energy: -107.274049 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -358.696311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.696311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.696311 (E_RNA) where: Base-Base interactions energy: -242.172 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.027 local terms energy: -116.497188 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -248.463570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.463570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.463570 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.195 local terms energy: -107.740842 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -20.286 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -191.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.692012 (E_RNA) where: Base-Base interactions energy: -114.631 where: short stacking energy: -46.774 Base-Backbone interact. energy: -1.220 local terms energy: -75.841232 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -4.198 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: 43 Temperature: 1.300000 Total energy: -121.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498316 (E_RNA) where: Base-Base interactions energy: -47.788 where: short stacking energy: -47.764 Base-Backbone interact. energy: -1.748 local terms energy: -71.961674 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -125.685946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.685946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.685946 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.400 local terms energy: -64.952059 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -5.495 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: 44 Temperature: 0.900000 Total energy: -400.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.037531 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.296 local terms energy: -140.968289 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -34.933 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -391.392168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.392168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392168 (E_RNA) where: Base-Base interactions energy: -268.771 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.275 local terms energy: -122.346162 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -372.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.863050 (E_RNA) where: Base-Base interactions energy: -253.447 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.152 local terms energy: -119.263577 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -31.407 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -350.867428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.867428 (E_RNA) where: Base-Base interactions energy: -232.977 where: short stacking energy: -100.053 Base-Backbone interact. energy: -2.349 local terms energy: -115.541641 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -29.498 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -369.083088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083088 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -121.442 Base-Backbone interact. energy: -0.876 local terms energy: -120.052697 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -287.544083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.544083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.544083 (E_RNA) where: Base-Base interactions energy: -175.615 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.093 local terms energy: -111.835818 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -229.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.906043 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.068 local terms energy: -90.866883 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -171.834128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.834128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.834128 (E_RNA) where: Base-Base interactions energy: -85.346 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.861 local terms energy: -85.627547 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -110.010654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.010654 (E_RNA) where: Base-Base interactions energy: -34.283 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.522 local terms energy: -75.205108 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: 2.547 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -127.976731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.976731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.976731 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -26.733 Base-Backbone interact. energy: -0.491 local terms energy: -78.429547 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -417.231035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231035 (E_RNA) where: Base-Base interactions energy: -281.044 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.055 local terms energy: -136.131948 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -379.570498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570498 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -97.470 Base-Backbone interact. energy: 0.425 local terms energy: -127.254642 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -368.832024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.832024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.832024 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.124 local terms energy: -113.315674 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -30.697 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -378.223256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.223256 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.008 local terms energy: -122.685434 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -364.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.191510 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.301 local terms energy: -123.449808 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -295.733299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.733299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733299 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.440 local terms energy: -98.068930 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -227.075650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.075650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.075650 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -67.265 Base-Backbone interact. energy: 1.343 local terms energy: -94.143428 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -181.673482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.673482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.673482 (E_RNA) where: Base-Base interactions energy: -94.046 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.645 local terms energy: -86.983195 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -116.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.781797 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -37.811 Base-Backbone interact. energy: 0.589 local terms energy: -70.453002 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -118.066486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.066486 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -47.636 Base-Backbone interact. energy: 2.043 local terms energy: -70.953797 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -413.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983449 (E_RNA) where: Base-Base interactions energy: -280.968 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.074 local terms energy: -132.941707 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -40.466 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -377.129970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.129970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129970 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.083 local terms energy: -123.190593 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -380.146408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.146408 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.013 local terms energy: -120.498400 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -36.022 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -369.827278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.827278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.827278 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.038 local terms energy: -114.411394 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -30.039 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -354.067221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067221 (E_RNA) where: Base-Base interactions energy: -234.876 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.377 local terms energy: -118.814946 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -279.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498781 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.100 local terms energy: -103.046716 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -216.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.567236 (E_RNA) where: Base-Base interactions energy: -122.252 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.006 local terms energy: -94.309089 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -242.275602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.275602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.275602 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.932 local terms energy: -101.079796 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -113.608103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.608103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.608103 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -23.865 Base-Backbone interact. energy: -1.032 local terms energy: -78.604288 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -111.220550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.220550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.220550 (E_RNA) where: Base-Base interactions energy: -42.985 where: short stacking energy: -37.977 Base-Backbone interact. energy: 0.117 local terms energy: -68.352417 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -2.798 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -410.391787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.391787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391787 (E_RNA) where: Base-Base interactions energy: -280.288 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.003 local terms energy: -130.100657 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.190 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -386.058144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.058144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.058144 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -108.233 Base-Backbone interact. energy: 0.871 local terms energy: -122.914546 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -28.821 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -374.538595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.538595 (E_RNA) where: Base-Base interactions energy: -253.033 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.171 local terms energy: -121.334391 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -35.004 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -380.711271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711271 (E_RNA) where: Base-Base interactions energy: -255.890 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.159 local terms energy: -124.661638 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -346.919138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.919138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919138 (E_RNA) where: Base-Base interactions energy: -229.691 where: short stacking energy: -96.057 Base-Backbone interact. energy: 2.508 local terms energy: -119.736002 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -280.350707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.350707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.350707 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.328 local terms energy: -100.561364 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -229.085517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.085517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.085517 (E_RNA) where: Base-Base interactions energy: -142.328 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.203 local terms energy: -86.555193 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -14.963 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -251.720573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.720573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.720573 (E_RNA) where: Base-Base interactions energy: -156.886 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.166 local terms energy: -94.668375 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.857430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.857430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857430 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -31.251 Base-Backbone interact. energy: 0.168 local terms energy: -78.626937 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -123.136138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136138 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -40.828 Base-Backbone interact. energy: -0.147 local terms energy: -63.273890 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -391.818556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.818556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818556 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.262 local terms energy: -124.472582 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -399.904182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.904182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.904182 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.215 local terms energy: -121.400556 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -378.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985935 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.738 local terms energy: -123.555242 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -362.743084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.743084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743084 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -106.917 Base-Backbone interact. energy: -1.286 local terms energy: -116.220283 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -350.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.328250 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -93.165 Base-Backbone interact. energy: -0.448 local terms energy: -115.003175 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -29.341 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -308.214038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.214038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.214038 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -92.426 Base-Backbone interact. energy: -1.032 local terms energy: -115.854516 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -252.101520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.101520 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.376 local terms energy: -80.367039 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -225.467902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.467902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.467902 (E_RNA) where: Base-Base interactions energy: -139.921 where: short stacking energy: -72.075 Base-Backbone interact. energy: 5.767 local terms energy: -91.313945 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -121.330140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.330140 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.651 local terms energy: -80.902017 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -16.628 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -117.713658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.713658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.713658 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -30.864 Base-Backbone interact. energy: -0.375 local terms energy: -80.930287 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -400.129939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.129939 (E_RNA) where: Base-Base interactions energy: -267.004 where: short stacking energy: -106.533 Base-Backbone interact. energy: 0.182 local terms energy: -133.307899 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.696 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -392.282265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.282265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.282265 (E_RNA) where: Base-Base interactions energy: -279.977 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.095 local terms energy: -112.210272 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -32.498 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: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -362.900452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.900452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.900452 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.108 local terms energy: -117.258209 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -30.206 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -368.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843970 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -104.057 Base-Backbone interact. energy: 0.909 local terms energy: -123.512152 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -29.706 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -341.797237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.797237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.797237 (E_RNA) where: Base-Base interactions energy: -226.912 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.159 local terms energy: -114.726691 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -26.070 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -302.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.784426 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.052 local terms energy: -110.027919 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -23.804 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: 49 Temperature: 1.200000 Total energy: -234.189873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.189873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.189873 (E_RNA) where: Base-Base interactions energy: -120.806 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.761 local terms energy: -112.623343 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -238.265530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.265530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.265530 (E_RNA) where: Base-Base interactions energy: -149.386 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.187 local terms energy: -88.692788 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -134.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.118200 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.236 local terms energy: -77.919624 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.181 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -116.136172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.136172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.136172 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.288 local terms energy: -72.396770 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -403.311340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.311340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311340 (E_RNA) where: Base-Base interactions energy: -269.528 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.517 local terms energy: -133.266369 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -391.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.825156 (E_RNA) where: Base-Base interactions energy: -266.070 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.631 local terms energy: -125.124448 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -34.571 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: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -376.747986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.747986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.747986 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.741 local terms energy: -122.639456 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -350.131307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.131307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131307 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.067 local terms energy: -114.408651 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.212 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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -314.630575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.630575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.630575 (E_RNA) where: Base-Base interactions energy: -209.746 where: short stacking energy: -99.539 Base-Backbone interact. energy: 1.972 local terms energy: -106.857096 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -273.826658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.826658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.826658 (E_RNA) where: Base-Base interactions energy: -178.630 where: short stacking energy: -70.249 Base-Backbone interact. energy: -1.466 local terms energy: -93.730465 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.353 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -248.811690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.811690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.811690 (E_RNA) where: Base-Base interactions energy: -145.008 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.852 local terms energy: -102.951460 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -229.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358768 (E_RNA) where: Base-Base interactions energy: -122.987 where: short stacking energy: -50.938 Base-Backbone interact. energy: 0.851 local terms energy: -107.221923 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -15.351 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -115.871152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.871152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.871152 (E_RNA) where: Base-Base interactions energy: -38.970 where: short stacking energy: -34.292 Base-Backbone interact. energy: -0.043 local terms energy: -76.858521 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -5.434 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -104.614141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.614141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614141 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.714 local terms energy: -64.697176 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: 9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -409.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.548816 (E_RNA) where: Base-Base interactions energy: -274.328 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.007 local terms energy: -135.212893 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -39.062 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -376.490760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.490760 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.087 local terms energy: -126.169467 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -379.914257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914257 (E_RNA) where: Base-Base interactions energy: -251.767 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.023 local terms energy: -128.124442 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -359.929287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.929287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.929287 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.020 local terms energy: -121.337822 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -33.237 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: 51 Temperature: 1.100000 Total energy: -367.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.816919 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.035 local terms energy: -131.171379 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -38.355 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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -276.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855994 (E_RNA) where: Base-Base interactions energy: -179.464 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.307 local terms energy: -97.084995 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -250.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.280685 (E_RNA) where: Base-Base interactions energy: -160.041 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.686 local terms energy: -89.553550 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -5.060 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -190.287472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.287472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.287472 (E_RNA) where: Base-Base interactions energy: -101.945 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.156 local terms energy: -88.186941 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -12.222 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -116.018309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.018309 (E_RNA) where: Base-Base interactions energy: -46.802 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.443 local terms energy: -68.773274 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: 3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -117.767111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767111 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -40.982 Base-Backbone interact. energy: 0.186 local terms energy: -70.224285 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -0.077 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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -401.133673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133673 (E_RNA) where: Base-Base interactions energy: -272.064 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.242 local terms energy: -128.827107 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -381.660455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.660455 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.008 local terms energy: -126.809205 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -33.813 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: 52 Temperature: 1.000000 Total energy: -383.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.925967 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.276 local terms energy: -122.780673 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -38.355 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -362.543737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543737 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.167 local terms energy: -119.160737 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -368.460963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460963 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.005 local terms energy: -123.413013 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -300.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.500281 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -99.238 Base-Backbone interact. energy: 0.384 local terms energy: -107.164915 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -257.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.442821 (E_RNA) where: Base-Base interactions energy: -157.329 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.205 local terms energy: -99.908728 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -224.293665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.293665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293665 (E_RNA) where: Base-Base interactions energy: -125.821 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.177 local terms energy: -98.295900 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -18.657 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -120.305435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.305435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.305435 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -46.023 Base-Backbone interact. energy: 0.005 local terms energy: -73.302181 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -116.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.021542 (E_RNA) where: Base-Base interactions energy: -45.201 where: short stacking energy: -29.547 Base-Backbone interact. energy: -1.655 local terms energy: -69.164933 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -403.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.208820 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.156 local terms energy: -126.895432 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.390 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -380.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.759840 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.166 local terms energy: -118.634438 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -397.193326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.193326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.193326 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.181 local terms energy: -127.208406 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.368 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: 53 Temperature: 1.050000 Total energy: -377.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183433 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -112.845 Base-Backbone interact. energy: -1.261 local terms energy: -122.535296 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -31.732 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -358.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.301625 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.158 local terms energy: -112.420988 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -287.403930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.403930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.403930 (E_RNA) where: Base-Base interactions energy: -193.110 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.762 local terms energy: -93.531961 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -21.408 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -311.860688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.860688 (E_RNA) where: Base-Base interactions energy: -210.452 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.488 local terms energy: -100.920569 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -29.320 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: 53 Temperature: 1.250000 Total energy: -226.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.552538 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -60.404 Base-Backbone interact. energy: -0.425 local terms energy: -101.551804 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -118.093194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.093194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.093194 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -29.900 Base-Backbone interact. energy: -0.596 local terms energy: -72.425412 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -5.500 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -127.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.086400 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.505 local terms energy: -77.873463 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -8.836 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -406.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.509519 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.622 local terms energy: -127.287155 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -32.980 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -369.068192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068192 (E_RNA) where: Base-Base interactions energy: -249.488 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.006 local terms energy: -119.574323 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.125 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -388.166589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166589 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.014 local terms energy: -122.190132 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.985 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -340.917355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917355 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -101.110 Base-Backbone interact. energy: 0.854 local terms energy: -111.346140 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -369.130573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130573 (E_RNA) where: Base-Base interactions energy: -244.825 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.034 local terms energy: -124.271269 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -37.981 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -304.566089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566089 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.237 local terms energy: -119.701669 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -240.853584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.853584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.853584 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.764 local terms energy: -90.301592 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -320.011859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011859 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.135 local terms energy: -106.599314 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -119.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.278379 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -35.910 Base-Backbone interact. energy: 1.066 local terms energy: -76.394559 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -118.443291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.443291 (E_RNA) where: Base-Base interactions energy: -40.467 where: short stacking energy: -36.332 Base-Backbone interact. energy: 0.263 local terms energy: -78.239238 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -408.573916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.573916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.573916 (E_RNA) where: Base-Base interactions energy: -278.400 where: short stacking energy: -114.406 Base-Backbone interact. energy: 0.194 local terms energy: -130.367283 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -400.204060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.204060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204060 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -123.021 Base-Backbone interact. energy: 0.923 local terms energy: -126.212562 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -40.727 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -384.884165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.884165 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.443 local terms energy: -131.663720 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -393.016964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.016964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016964 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.568 local terms energy: -131.013322 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -336.830683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.830683 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.510 local terms energy: -104.235899 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -285.130237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130237 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -83.079 Base-Backbone interact. energy: -1.102 local terms energy: -100.497845 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -232.419962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.419962 (E_RNA) where: Base-Base interactions energy: -127.968 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.415 local terms energy: -104.037138 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -16.082 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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -279.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.189294 (E_RNA) where: Base-Base interactions energy: -170.484 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.292 local terms energy: -108.413868 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -26.990 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: 55 Temperature: 1.300000 Total energy: -129.211027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.211027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.211027 (E_RNA) where: Base-Base interactions energy: -53.364 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.526 local terms energy: -75.321082 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -108.552991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.552991 (E_RNA) where: Base-Base interactions energy: -42.328 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.204 local terms energy: -66.021292 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -5.644 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -409.150962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.150962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.150962 (E_RNA) where: Base-Base interactions energy: -278.072 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.001 local terms energy: -131.078151 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.962 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: 56 Temperature: 0.950000 Total energy: -398.993856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.993856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.993856 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.600 local terms energy: -136.532399 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -391.886745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886745 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.103 local terms energy: -126.110934 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.107 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -355.534434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.534434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.534434 (E_RNA) where: Base-Base interactions energy: -238.527 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.120 local terms energy: -116.887862 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -343.191339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.191339 (E_RNA) where: Base-Base interactions energy: -238.582 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.877 local terms energy: -103.732317 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -288.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.051643 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -78.995 Base-Backbone interact. energy: -0.981 local terms energy: -106.763120 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -281.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.761330 (E_RNA) where: Base-Base interactions energy: -175.735 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.063 local terms energy: -105.963552 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -227.714532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.714532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.714532 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -57.386 Base-Backbone interact. energy: 2.570 local terms energy: -96.761823 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -126.808639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.808639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.808639 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -41.911 Base-Backbone interact. energy: -0.065 local terms energy: -65.927141 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -110.508806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.508806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.508806 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.394 local terms energy: -74.785385 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -5.877 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -402.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.808380 (E_RNA) where: Base-Base interactions energy: -274.651 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.042 local terms energy: -128.115990 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -386.297648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.297648 (E_RNA) where: Base-Base interactions energy: -255.579 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.253 local terms energy: -130.464959 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -391.948389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948389 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.025 local terms energy: -131.368549 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -36.606 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -370.335704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.335704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.335704 (E_RNA) where: Base-Base interactions energy: -246.420 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.676 local terms energy: -123.240167 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -360.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862884 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.253 local terms energy: -106.068741 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.540 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -283.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.806985 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -79.444 Base-Backbone interact. energy: -1.897 local terms energy: -91.030912 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -277.109498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.109498 (E_RNA) where: Base-Base interactions energy: -177.489 where: short stacking energy: -83.494 Base-Backbone interact. energy: -0.149 local terms energy: -99.471418 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -191.799469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799469 (E_RNA) where: Base-Base interactions energy: -100.374 where: short stacking energy: -41.317 Base-Backbone interact. energy: -1.087 local terms energy: -90.339165 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -125.715690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.715690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.715690 (E_RNA) where: Base-Base interactions energy: -43.298 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.380 local terms energy: -82.037719 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -112.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.651898 (E_RNA) where: Base-Base interactions energy: -41.974 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.253 local terms energy: -70.424899 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -1.988 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: 58 Temperature: 0.900000 Total energy: -401.961573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.961573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.961573 (E_RNA) where: Base-Base interactions energy: -268.930 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.779 local terms energy: -132.251972 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -31.378 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: 58 Temperature: 0.950000 Total energy: -406.470417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.470417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.470417 (E_RNA) where: Base-Base interactions energy: -275.860 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.441 local terms energy: -130.169519 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -383.715269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.715269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.715269 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.310 local terms energy: -132.244897 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -366.412914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.412914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.412914 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.350 local terms energy: -104.682909 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -367.259948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259948 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -102.474 Base-Backbone interact. energy: 0.237 local terms energy: -114.720862 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -28.205 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -280.176216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.176216 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -78.582 Base-Backbone interact. energy: 1.496 local terms energy: -103.611882 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -291.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889677 (E_RNA) where: Base-Base interactions energy: -180.573 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.091 local terms energy: -111.226217 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -29.300 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: 58 Temperature: 1.250000 Total energy: -204.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.061398 (E_RNA) where: Base-Base interactions energy: -115.906 where: short stacking energy: -59.595 Base-Backbone interact. energy: -0.028 local terms energy: -88.127249 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -12.578 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -134.820464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.820464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.820464 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -43.464 Base-Backbone interact. energy: -0.153 local terms energy: -74.737271 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -117.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880292 (E_RNA) where: Base-Base interactions energy: -43.056 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.280 local terms energy: -74.544541 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -400.897778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.897778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.897778 (E_RNA) where: Base-Base interactions energy: -274.651 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.305 local terms energy: -125.942423 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -395.070388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070388 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.586 local terms energy: -125.954844 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -38.005 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -383.282581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.282581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.282581 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -113.532 Base-Backbone interact. energy: 0.486 local terms energy: -127.682279 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -372.491949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.491949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491949 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.382 local terms energy: -124.847672 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -334.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.660298 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.277 local terms energy: -114.971393 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -283.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.342104 (E_RNA) where: Base-Base interactions energy: -181.441 where: short stacking energy: -84.542 Base-Backbone interact. energy: 0.636 local terms energy: -102.537002 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -14.008 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -278.962991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.962991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.962991 (E_RNA) where: Base-Base interactions energy: -183.145 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.136 local terms energy: -95.681720 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.247553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.247553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.247553 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.228 local terms energy: -92.465939 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -133.976246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976246 (E_RNA) where: Base-Base interactions energy: -53.935 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.464 local terms energy: -79.578022 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -107.746221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746221 (E_RNA) where: Base-Base interactions energy: -38.481 where: short stacking energy: -31.554 Base-Backbone interact. energy: 1.011 local terms energy: -70.275402 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -415.371994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.371994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.371994 (E_RNA) where: Base-Base interactions energy: -279.804 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.020 local terms energy: -135.548826 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -394.154315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.154315 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.702 local terms energy: -121.773115 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -387.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882995 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.017 local terms energy: -127.132206 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -363.468497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.468497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468497 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.015 local terms energy: -120.751497 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -28.286 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -312.144412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.144412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.144412 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.045 local terms energy: -121.971060 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -308.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228909 (E_RNA) where: Base-Base interactions energy: -193.295 where: short stacking energy: -92.302 Base-Backbone interact. energy: -1.163 local terms energy: -113.771546 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -272.697850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.697850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.697850 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.832 local terms energy: -91.022768 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -163.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.138249 (E_RNA) where: Base-Base interactions energy: -90.530 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.656 local terms energy: -71.952114 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -4.900 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: 60 Temperature: 1.300000 Total energy: -119.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.955607 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -36.865 Base-Backbone interact. energy: -0.879 local terms energy: -75.172782 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -121.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.218004 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.310 local terms energy: -73.833083 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -397.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.232541 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.223 local terms energy: -129.874759 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -400.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.824827 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.318 local terms energy: -132.366900 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -374.241542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.241542 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.265 local terms energy: -116.726785 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -356.064986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.064986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.064986 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.758 local terms energy: -110.747421 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -310.665777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.665777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.665777 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -90.070 Base-Backbone interact. energy: 1.058 local terms energy: -118.707204 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -306.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672867 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -82.951 Base-Backbone interact. energy: -1.498 local terms energy: -107.539867 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -24.544 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -279.175258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.175258 (E_RNA) where: Base-Base interactions energy: -181.052 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.215 local terms energy: -97.908328 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -21.503 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -128.838773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.838773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.838773 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -24.566 Base-Backbone interact. energy: -0.673 local terms energy: -92.116078 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -122.664758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.664758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.664758 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.787 local terms energy: -73.698310 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -127.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.352873 (E_RNA) where: Base-Base interactions energy: -50.710 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.595 local terms energy: -76.048151 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -406.490475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.490475 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.907 local terms energy: -129.788241 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.768 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -392.190281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.190281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.190281 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.063 local terms energy: -124.864825 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.623 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -375.125813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125813 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.006 local terms energy: -116.259886 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -363.539616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539616 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.023 local terms energy: -130.489480 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -315.395065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.395065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395065 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.331 local terms energy: -120.102211 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.780 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -298.676520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.676520 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.609 local terms energy: -103.737698 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -9.992 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -307.896723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.896723 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.399 local terms energy: -105.837193 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.373 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: 62 Temperature: 1.250000 Total energy: -133.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.359934 (E_RNA) where: Base-Base interactions energy: -58.266 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.128 local terms energy: -74.966196 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -118.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027050 (E_RNA) where: Base-Base interactions energy: -40.770 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.314 local terms energy: -76.942385 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -110.229026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.229026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.229026 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.415 local terms energy: -78.042824 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -410.341584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.341584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.341584 (E_RNA) where: Base-Base interactions energy: -271.446 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.814 local terms energy: -138.082450 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -397.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948342 (E_RNA) where: Base-Base interactions energy: -272.298 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.054 local terms energy: -125.597152 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.803 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -357.715575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.715575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715575 (E_RNA) where: Base-Base interactions energy: -250.482 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.268 local terms energy: -106.964981 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.935 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -311.020735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.020735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.020735 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.721 local terms energy: -107.104820 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -357.073940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.073940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073940 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -99.911 Base-Backbone interact. energy: 0.643 local terms energy: -107.407002 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -308.823374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.823374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.823374 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.346 local terms energy: -100.518422 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -272.463189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.463189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.463189 (E_RNA) where: Base-Base interactions energy: -177.261 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.731 local terms energy: -94.471545 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.442 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -130.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.227389 (E_RNA) where: Base-Base interactions energy: -59.672 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.390 local terms energy: -70.165225 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -124.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.834458 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -29.180 Base-Backbone interact. energy: -0.354 local terms energy: -68.550066 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -111.488236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.488236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.488236 (E_RNA) where: Base-Base interactions energy: -43.734 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.413 local terms energy: -67.341825 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -403.519878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.519878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.519878 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.143 local terms energy: -131.524757 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -40.010 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -396.687477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.687477 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.227 local terms energy: -126.983681 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -331.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894518 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.626 local terms energy: -110.921349 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -354.146870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.146870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.146870 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.700 local terms energy: -106.765425 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -375.225927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.225927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225927 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.175 local terms energy: -110.745608 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -33.236 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: 64 Temperature: 1.150000 Total energy: -298.006315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006315 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -92.744 Base-Backbone interact. energy: -0.145 local terms energy: -102.157157 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -12.749 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -300.483153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.483153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.483153 (E_RNA) where: Base-Base interactions energy: -186.594 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.417 local terms energy: -113.472683 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -24.896 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -136.706019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.706019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.706019 (E_RNA) where: Base-Base interactions energy: -56.248 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.233 local terms energy: -80.225270 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -129.738585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.738585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.738585 (E_RNA) where: Base-Base interactions energy: -63.095 where: short stacking energy: -43.000 Base-Backbone interact. energy: -0.976 local terms energy: -65.667829 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -105.736278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.736278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.736278 (E_RNA) where: Base-Base interactions energy: -41.673 where: short stacking energy: -18.944 Base-Backbone interact. energy: 0.121 local terms energy: -64.184014 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -395.621358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.621358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.621358 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.061 local terms energy: -133.029934 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -404.912665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.912665 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.060 local terms energy: -131.424915 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -40.434 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -336.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267359 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.496 local terms energy: -117.991277 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -376.245328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.245328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.245328 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -108.647 Base-Backbone interact. energy: 1.845 local terms energy: -118.825900 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -348.033793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.033793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.033793 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -86.517 Base-Backbone interact. energy: 1.064 local terms energy: -108.798603 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -25.395 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -293.529501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.529501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.529501 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -74.393 Base-Backbone interact. energy: -0.120 local terms energy: -102.136617 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -21.389 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: 65 Temperature: 1.200000 Total energy: -291.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754624 (E_RNA) where: Base-Base interactions energy: -180.271 where: short stacking energy: -81.066 Base-Backbone interact. energy: -1.258 local terms energy: -110.225139 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -121.083496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.083496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.083496 (E_RNA) where: Base-Base interactions energy: -42.181 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.516 local terms energy: -78.386434 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -117.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.889667 (E_RNA) where: Base-Base interactions energy: -42.923 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.116 local terms energy: -74.851126 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -115.295111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.295111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.295111 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.284 local terms energy: -75.392257 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -397.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540026 (E_RNA) where: Base-Base interactions energy: -270.288 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.746 local terms energy: -126.506148 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.231 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -398.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526038 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.276 local terms energy: -128.080298 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -394.106236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.106236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106236 (E_RNA) where: Base-Base interactions energy: -272.060 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.585 local terms energy: -121.461359 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -332.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.170089 (E_RNA) where: Base-Base interactions energy: -213.505 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.572 local terms energy: -118.093130 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.470 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -355.133601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.133601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.133601 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.324 local terms energy: -127.124571 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -295.475213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.475213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.475213 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.829 local terms energy: -108.206118 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.979 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -290.087852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.087852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.087852 (E_RNA) where: Base-Base interactions energy: -192.067 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.290 local terms energy: -97.731460 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -125.364792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.364792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.364792 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.364 local terms energy: -76.423538 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -118.922390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.922390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.922390 (E_RNA) where: Base-Base interactions energy: -49.501 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.486 local terms energy: -68.935169 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -118.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910408 (E_RNA) where: Base-Base interactions energy: -31.155 where: short stacking energy: -29.384 Base-Backbone interact. energy: 0.161 local terms energy: -87.916128 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -404.477441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.477441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.477441 (E_RNA) where: Base-Base interactions energy: -272.111 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.030 local terms energy: -132.336556 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -382.901958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.901958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.901958 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.019 local terms energy: -126.585623 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -36.514 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: 67 Temperature: 1.000000 Total energy: -389.776512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.776512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776512 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.209 local terms energy: -122.795387 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -39.817 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -364.325868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.325868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.325868 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.004 local terms energy: -115.150246 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -28.627 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -313.748394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748394 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.371 local terms energy: -110.444260 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -296.315351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.315351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.315351 (E_RNA) where: Base-Base interactions energy: -195.353 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.240 local terms energy: -100.722546 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -22.384 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: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -270.869799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.869799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.869799 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.211 local terms energy: -94.382268 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.880 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -121.095562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.095562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.095562 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -42.211 Base-Backbone interact. energy: -1.242 local terms energy: -71.487450 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 1.166 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -127.219272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.219272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219272 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -29.238 Base-Backbone interact. energy: 0.019 local terms energy: -76.327117 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -100.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.924173 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -24.896 Base-Backbone interact. energy: -0.322 local terms energy: -66.330531 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -12.746 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -395.648673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.648673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.648673 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.001 local terms energy: -131.970417 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -391.649590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.649590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.649590 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.368 local terms energy: -124.790854 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -398.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444835 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.304 local terms energy: -136.053727 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -355.536429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.536429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536429 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.160 local terms energy: -111.931019 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -305.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.420066 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -86.658 Base-Backbone interact. energy: 7.769 local terms energy: -101.694192 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -23.761 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -299.517850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.517850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.517850 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -89.213 Base-Backbone interact. energy: 2.762 local terms energy: -99.080035 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -300.249827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.249827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.249827 (E_RNA) where: Base-Base interactions energy: -189.529 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.042 local terms energy: -110.678927 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -17.811 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -119.764470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.764470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.764470 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.470 local terms energy: -69.894159 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -118.575438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575438 (E_RNA) where: Base-Base interactions energy: -44.991 where: short stacking energy: -34.395 Base-Backbone interact. energy: 0.082 local terms energy: -73.665714 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -125.472230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.472230 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -39.523 Base-Backbone interact. energy: -2.064 local terms energy: -82.199668 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -404.477724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.477724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.477724 (E_RNA) where: Base-Base interactions energy: -269.978 where: short stacking energy: -125.376 Base-Backbone interact. energy: 0.466 local terms energy: -134.966420 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -388.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228442 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.062 local terms energy: -125.415983 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -35.954 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -387.336217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.336217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.336217 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.003 local terms energy: -123.275434 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -371.450058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450058 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -113.645 Base-Backbone interact. energy: 0.222 local terms energy: -115.059443 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -327.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.789904 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.035 local terms energy: -119.118838 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -30.190 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -301.116740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.116740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.116740 (E_RNA) where: Base-Base interactions energy: -192.007 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.067 local terms energy: -109.043017 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -29.194 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -293.400749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.400749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400749 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.016 local terms energy: -106.674863 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -120.041743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.041743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.041743 (E_RNA) where: Base-Base interactions energy: -45.283 where: short stacking energy: -21.430 Base-Backbone interact. energy: -0.232 local terms energy: -74.526464 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -133.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.550574 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.613 local terms energy: -73.639859 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -120.636260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.636260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.636260 (E_RNA) where: Base-Base interactions energy: -36.507 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.684 local terms energy: -83.445976 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -391.877900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877900 (E_RNA) where: Base-Base interactions energy: -263.502 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.212 local terms energy: -128.164202 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -391.100203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.100203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100203 (E_RNA) where: Base-Base interactions energy: -266.761 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.018 local terms energy: -124.321042 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -35.163 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -376.942052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.942052 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.423 local terms energy: -114.919336 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.941 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -351.705805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.705805 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.100 local terms energy: -109.977966 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -324.563902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.563902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.563902 (E_RNA) where: Base-Base interactions energy: -212.918 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.041 local terms energy: -111.605008 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -28.825 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -309.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.935409 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.334 local terms energy: -114.156351 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -297.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256996 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -81.767 Base-Backbone interact. energy: -0.538 local terms energy: -102.528469 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.896 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -161.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.776153 (E_RNA) where: Base-Base interactions energy: -86.524 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.615 local terms energy: -74.637190 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -119.802695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802695 (E_RNA) where: Base-Base interactions energy: -40.823 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.560 local terms energy: -78.420502 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -111.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295549 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -26.482 Base-Backbone interact. energy: -0.964 local terms energy: -73.767092 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.420 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -399.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.089557 (E_RNA) where: Base-Base interactions energy: -274.125 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.724 local terms energy: -124.240513 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -36.132 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -400.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.610566 (E_RNA) where: Base-Base interactions energy: -277.366 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.179 local terms energy: -123.066414 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -370.515035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.515035 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.009 local terms energy: -117.976037 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -361.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.612863 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.174 local terms energy: -111.400698 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -25.651 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -309.063124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.063124 (E_RNA) where: Base-Base interactions energy: -195.132 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.112 local terms energy: -113.818692 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -304.037194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037194 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.299 local terms energy: -105.517991 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -22.782 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -293.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313688 (E_RNA) where: Base-Base interactions energy: -197.260 where: short stacking energy: -86.779 Base-Backbone interact. energy: 1.796 local terms energy: -97.849263 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -130.192702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.192702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.192702 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.175 local terms energy: -77.908419 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -161.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219778 (E_RNA) where: Base-Base interactions energy: -88.119 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.066 local terms energy: -73.035205 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -112.762085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762085 (E_RNA) where: Base-Base interactions energy: -42.517 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.512 local terms energy: -69.733135 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -404.241169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.241169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.241169 (E_RNA) where: Base-Base interactions energy: -278.056 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.165 local terms energy: -126.020685 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -397.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.765150 (E_RNA) where: Base-Base interactions energy: -267.749 where: short stacking energy: -100.540 Base-Backbone interact. energy: 0.234 local terms energy: -130.249973 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -32.845 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -364.123930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.123930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.123930 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.917 local terms energy: -126.948709 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -357.000440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.000440 (E_RNA) where: Base-Base interactions energy: -238.744 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.303 local terms energy: -117.952991 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -32.377 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -290.233515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233515 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.165 local terms energy: -110.229740 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -310.580095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.580095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.580095 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.146 local terms energy: -109.330769 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -28.164 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -297.488236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.488236 (E_RNA) where: Base-Base interactions energy: -186.692 where: short stacking energy: -86.822 Base-Backbone interact. energy: -1.430 local terms energy: -109.365516 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -139.089688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.089688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.089688 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -51.885 Base-Backbone interact. energy: 2.665 local terms energy: -67.117539 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -4.809 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -129.135739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.135739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.135739 (E_RNA) where: Base-Base interactions energy: -55.202 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.161 local terms energy: -73.773197 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -110.445394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.445394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.445394 (E_RNA) where: Base-Base interactions energy: -43.347 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.242 local terms energy: -66.857038 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 4.911 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: 73 Temperature: 0.900000 Total energy: -407.354909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.354909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.354909 (E_RNA) where: Base-Base interactions energy: -284.306 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.410 local terms energy: -122.638737 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -35.982 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -400.199209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.199209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199209 (E_RNA) where: Base-Base interactions energy: -278.159 where: short stacking energy: -119.750 Base-Backbone interact. energy: 0.048 local terms energy: -122.088251 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -354.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.199284 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.705 local terms energy: -108.443686 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -34.672 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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -327.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165675 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -107.643 Base-Backbone interact. energy: 1.744 local terms energy: -121.725838 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -347.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.367938 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.133 local terms energy: -105.555868 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -27.345 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -321.051693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051693 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.566 local terms energy: -114.788145 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -279.364566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.364566 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.540 local terms energy: -100.163289 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.070 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -168.010597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.010597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.010597 (E_RNA) where: Base-Base interactions energy: -87.441 where: short stacking energy: -54.034 Base-Backbone interact. energy: -0.598 local terms energy: -79.971119 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.780 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -124.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.128127 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.226 local terms energy: -76.905739 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -108.510713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.510713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.510713 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -35.082 Base-Backbone interact. energy: -1.162 local terms energy: -66.343830 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -1.298 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -413.195463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.195463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.195463 (E_RNA) where: Base-Base interactions energy: -276.522 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.317 local terms energy: -136.357084 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -386.525159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.525159 (E_RNA) where: Base-Base interactions energy: -258.683 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.152 local terms energy: -127.690003 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -379.824740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.824740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.824740 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.015 local terms energy: -120.075431 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -331.599627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.599627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.599627 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.104 local terms energy: -120.472648 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -26.453 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -363.125526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.125526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.125526 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.055 local terms energy: -114.359155 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -33.013 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -314.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.000241 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -89.810 Base-Backbone interact. energy: 0.302 local terms energy: -106.630148 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -292.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.442123 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.217 local terms energy: -115.539873 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -213.627655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627655 (E_RNA) where: Base-Base interactions energy: -133.131 where: short stacking energy: -62.172 Base-Backbone interact. energy: 2.789 local terms energy: -83.284991 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -121.134350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.134350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.134350 (E_RNA) where: Base-Base interactions energy: -50.049 where: short stacking energy: -42.200 Base-Backbone interact. energy: 0.029 local terms energy: -71.114200 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -120.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.234068 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -33.055 Base-Backbone interact. energy: -0.181 local terms energy: -76.332980 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -400.545682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.545682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545682 (E_RNA) where: Base-Base interactions energy: -271.448 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.253 local terms energy: -128.845116 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -383.207739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.207739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.207739 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.328 local terms energy: -129.012809 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -381.531257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531257 (E_RNA) where: Base-Base interactions energy: -265.727 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.042 local terms energy: -115.762217 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -365.582124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.582124 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.272 local terms energy: -115.841511 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -321.763650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.763650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.763650 (E_RNA) where: Base-Base interactions energy: -205.996 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.475 local terms energy: -115.292558 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.807 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -300.086170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.086170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086170 (E_RNA) where: Base-Base interactions energy: -188.721 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.173 local terms energy: -111.192604 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -296.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.304544 (E_RNA) where: Base-Base interactions energy: -187.802 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.005 local terms energy: -108.497418 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -221.024702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.024702 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.956 local terms energy: -86.588947 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -8.403 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -124.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864051 (E_RNA) where: Base-Base interactions energy: -46.968 where: short stacking energy: -32.639 Base-Backbone interact. energy: 0.676 local terms energy: -78.572647 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -10.137 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -115.626923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.626923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626923 (E_RNA) where: Base-Base interactions energy: -37.237 where: short stacking energy: -33.261 Base-Backbone interact. energy: -0.771 local terms energy: -77.618751 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -384.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.506806 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -121.123 Base-Backbone interact. energy: -1.478 local terms energy: -134.150426 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -398.237564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237564 (E_RNA) where: Base-Base interactions energy: -276.296 where: short stacking energy: -117.984 Base-Backbone interact. energy: 2.004 local terms energy: -123.945738 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -37.275 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -373.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578361 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -111.934 Base-Backbone interact. energy: -0.062 local terms energy: -110.073611 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -378.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.093511 (E_RNA) where: Base-Base interactions energy: -256.615 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.145 local terms energy: -121.334222 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -310.512831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512831 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -97.021 Base-Backbone interact. energy: 2.761 local terms energy: -103.499883 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -311.110361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.110361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.110361 (E_RNA) where: Base-Base interactions energy: -213.211 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.227 local terms energy: -97.672029 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -28.812 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -275.926726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.926726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.926726 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -82.905 Base-Backbone interact. energy: -1.415 local terms energy: -92.580237 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -237.278443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.278443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.278443 (E_RNA) where: Base-Base interactions energy: -142.850 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.175 local terms energy: -94.252877 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -115.402617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.402617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.402617 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -24.126 Base-Backbone interact. energy: 0.954 local terms energy: -84.360832 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -20.877 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -112.944033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.944033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.944033 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -28.712 Base-Backbone interact. energy: 1.119 local terms energy: -75.336055 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -400.851564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.851564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851564 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -118.946 Base-Backbone interact. energy: -0.265 local terms energy: -119.384487 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -397.841849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.841849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.841849 (E_RNA) where: Base-Base interactions energy: -274.783 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.140 local terms energy: -122.918801 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -38.596 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -387.532246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532246 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -106.244 Base-Backbone interact. energy: -1.467 local terms energy: -122.543757 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -31.074 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -365.415794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.415794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415794 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.125 local terms energy: -116.662882 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -313.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.082966 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -82.923 Base-Backbone interact. energy: -1.070 local terms energy: -113.174791 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -283.072851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.072851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.072851 (E_RNA) where: Base-Base interactions energy: -166.018 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.227 local terms energy: -116.827469 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -287.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.214487 (E_RNA) where: Base-Base interactions energy: -173.995 where: short stacking energy: -81.377 Base-Backbone interact. energy: 0.391 local terms energy: -113.610087 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -259.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287952 (E_RNA) where: Base-Base interactions energy: -161.330 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.162 local terms energy: -97.795244 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -7.501 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: 77 Temperature: 1.300000 Total energy: -126.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.249957 (E_RNA) where: Base-Base interactions energy: -38.330 where: short stacking energy: -37.458 Base-Backbone interact. energy: 1.014 local terms energy: -88.933969 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -128.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.678532 (E_RNA) where: Base-Base interactions energy: -45.802 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.267 local terms energy: -82.609722 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -1.800 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -405.503653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.503653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503653 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.006 local terms energy: -132.181345 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.576 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -397.831503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.831503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.831503 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.072 local terms energy: -127.659234 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -37.605 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -399.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.109222 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.096 local terms energy: -132.977943 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -354.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.025736 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -96.952 Base-Backbone interact. energy: 0.755 local terms energy: -111.534061 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -346.256944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.256944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256944 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.009 local terms energy: -114.982184 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -306.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.877749 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.150 local terms energy: -107.142302 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -275.251036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.251036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.251036 (E_RNA) where: Base-Base interactions energy: -164.037 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.185 local terms energy: -111.029430 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -290.142783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.142783 (E_RNA) where: Base-Base interactions energy: -181.886 where: short stacking energy: -77.181 Base-Backbone interact. energy: -1.165 local terms energy: -107.091894 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.226 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -120.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.067824 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -38.340 Base-Backbone interact. energy: 0.444 local terms energy: -82.172033 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -10.897 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -119.610813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.610813 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.457 local terms energy: -78.058411 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -1.474 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -405.762256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.762256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.762256 (E_RNA) where: Base-Base interactions energy: -272.628 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.067 local terms energy: -133.067892 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -394.677908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.677908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.677908 (E_RNA) where: Base-Base interactions energy: -266.636 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.225 local terms energy: -127.817310 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.131 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: 79 Temperature: 1.000000 Total energy: -387.157194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.157194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157194 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.441 local terms energy: -118.650633 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -31.783 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -375.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139651 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.937 local terms energy: -118.435705 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -345.659149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659149 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.177 local terms energy: -119.304832 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -310.730027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730027 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -87.963 Base-Backbone interact. energy: 1.992 local terms energy: -121.851705 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -264.882695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.882695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.882695 (E_RNA) where: Base-Base interactions energy: -166.611 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.614 local terms energy: -97.658140 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -10.769 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -280.529465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.529465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.529465 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.689 local terms energy: -96.011517 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -22.146 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -129.566553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.566553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.566553 (E_RNA) where: Base-Base interactions energy: -46.270 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.118 local terms energy: -83.178369 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -120.887548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.887548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.887548 (E_RNA) where: Base-Base interactions energy: -36.378 where: short stacking energy: -36.378 Base-Backbone interact. energy: 0.406 local terms energy: -84.914888 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -408.998700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.998700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.998700 (E_RNA) where: Base-Base interactions energy: -274.742 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.048 local terms energy: -134.209027 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -400.008425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.008425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.008425 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.060 local terms energy: -128.814328 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -392.765228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.765228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.765228 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.941 local terms energy: -122.770531 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -36.342 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -373.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.831096 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.051 local terms energy: -124.580888 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -332.497084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.497084 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.376 local terms energy: -120.442746 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -329.267934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.267934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.267934 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.535 local terms energy: -108.779577 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -265.389043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.389043 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -74.011 Base-Backbone interact. energy: -1.829 local terms energy: -99.419156 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -275.726373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.726373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.726373 (E_RNA) where: Base-Base interactions energy: -176.031 where: short stacking energy: -83.236 Base-Backbone interact. energy: 0.460 local terms energy: -100.154812 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -18.973 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -122.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.660682 (E_RNA) where: Base-Base interactions energy: -47.502 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.885 local terms energy: -74.273640 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -113.299050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.299050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.299050 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -32.361 Base-Backbone interact. energy: 1.945 local terms energy: -76.331199 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -402.563942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.563942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.563942 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.345 local terms energy: -123.715777 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -404.364609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.364609 (E_RNA) where: Base-Base interactions energy: -274.276 where: short stacking energy: -114.952 Base-Backbone interact. energy: -1.483 local terms energy: -128.605604 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -39.454 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -388.283340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283340 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.392 local terms energy: -126.775090 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -36.163 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -345.025609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.025609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.025609 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.521 local terms energy: -118.967234 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -328.484584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484584 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.441 local terms energy: -111.001730 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -321.134419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.134419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.134419 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -84.837 Base-Backbone interact. energy: 0.490 local terms energy: -112.170689 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -283.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.034224 (E_RNA) where: Base-Base interactions energy: -188.492 where: short stacking energy: -77.755 Base-Backbone interact. energy: 0.652 local terms energy: -95.193661 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -277.993828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.993828 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -85.974 Base-Backbone interact. energy: 1.912 local terms energy: -98.322877 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -120.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.473080 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -36.725 Base-Backbone interact. energy: -0.376 local terms energy: -83.706713 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -121.020956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020956 (E_RNA) where: Base-Base interactions energy: -48.747 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.534 local terms energy: -71.739083 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: 3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -402.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.120593 (E_RNA) where: Base-Base interactions energy: -271.454 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.105 local terms energy: -130.561870 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -37.480 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -398.924318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.924318 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -117.082 Base-Backbone interact. energy: -1.070 local terms energy: -131.962409 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -385.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.157207 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.271 local terms energy: -127.896827 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -318.929102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.929102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.929102 (E_RNA) where: Base-Base interactions energy: -217.074 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.134 local terms energy: -101.720322 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -333.887841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.887841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.887841 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -96.813 Base-Backbone interact. energy: -1.064 local terms energy: -97.358514 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -350.801551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.801551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.801551 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.788 local terms energy: -109.141316 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -280.955966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955966 (E_RNA) where: Base-Base interactions energy: -173.362 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.296 local terms energy: -107.297740 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -269.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984803 (E_RNA) where: Base-Base interactions energy: -169.741 where: short stacking energy: -82.890 Base-Backbone interact. energy: -1.266 local terms energy: -98.977322 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -119.510109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510109 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -36.991 Base-Backbone interact. energy: -0.651 local terms energy: -69.987651 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -110.902219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.902219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.902219 (E_RNA) where: Base-Base interactions energy: -30.415 where: short stacking energy: -20.903 Base-Backbone interact. energy: -0.332 local terms energy: -80.155171 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -7.658 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -417.905083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.905083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.905083 (E_RNA) where: Base-Base interactions energy: -285.131 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.335 local terms energy: -132.439145 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -36.336 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -394.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.574159 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.782 local terms energy: -122.908176 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -391.129273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.129273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129273 (E_RNA) where: Base-Base interactions energy: -259.170 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.001 local terms energy: -131.957969 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.833 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -345.760273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.760273 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.780 local terms energy: -120.009088 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -25.400 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -334.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923567 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.044 local terms energy: -120.435110 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -331.082135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082135 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.098 local terms energy: -111.322155 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -279.529004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.529004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.529004 (E_RNA) where: Base-Base interactions energy: -177.384 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.210 local terms energy: -101.934702 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -265.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231519 (E_RNA) where: Base-Base interactions energy: -173.055 where: short stacking energy: -84.234 Base-Backbone interact. energy: -1.885 local terms energy: -90.292006 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -117.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.511630 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -36.478 Base-Backbone interact. energy: -0.218 local terms energy: -78.076607 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -106.938920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.938920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.938920 (E_RNA) where: Base-Base interactions energy: -45.803 where: short stacking energy: -33.661 Base-Backbone interact. energy: -0.535 local terms energy: -60.601477 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: 0.035 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -394.113789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.113789 (E_RNA) where: Base-Base interactions energy: -266.364 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.429 local terms energy: -127.320283 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -399.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.166457 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.013 local terms energy: -127.415130 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.721 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -390.957453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.957453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.957453 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -114.239 Base-Backbone interact. energy: -0.051 local terms energy: -128.477385 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -356.042234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042234 (E_RNA) where: Base-Base interactions energy: -246.173 where: short stacking energy: -94.476 Base-Backbone interact. energy: 0.708 local terms energy: -110.576370 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -337.537360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.537360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.537360 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.308 local terms energy: -111.508691 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -302.867644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.867644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.867644 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -90.521 Base-Backbone interact. energy: -1.104 local terms energy: -104.892260 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.404 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -296.656453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656453 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.258 local terms energy: -93.839846 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -253.397703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.397703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.397703 (E_RNA) where: Base-Base interactions energy: -155.374 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.761 local terms energy: -97.262575 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -13.584 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -120.155702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.155702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.155702 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.034 local terms energy: -86.074387 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -108.268962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.268962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.268962 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -33.223 Base-Backbone interact. energy: 0.117 local terms energy: -62.197884 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -391.760914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.760914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.760914 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.056 local terms energy: -127.413387 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.403 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -398.463472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.463472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.463472 (E_RNA) where: Base-Base interactions energy: -271.978 where: short stacking energy: -106.160 Base-Backbone interact. energy: 0.943 local terms energy: -127.428764 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -35.379 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -376.448585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.448585 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.668 local terms energy: -117.663466 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -29.616 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -350.277140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.277140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277140 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.130 local terms energy: -114.109040 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -335.765979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.765979 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.222 local terms energy: -102.856462 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -339.679104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.679104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679104 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.792 local terms energy: -105.091330 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -27.789 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -316.416958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.416958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.416958 (E_RNA) where: Base-Base interactions energy: -209.471 where: short stacking energy: -88.714 Base-Backbone interact. energy: -1.613 local terms energy: -105.332752 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.127 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -253.416865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.416865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.416865 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -67.998 Base-Backbone interact. energy: 0.071 local terms energy: -98.675902 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.290 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -121.803211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.803211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.803211 (E_RNA) where: Base-Base interactions energy: -46.782 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.793 local terms energy: -74.228689 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -135.818215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.818215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.818215 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.167 local terms energy: -90.096031 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -404.234576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234576 (E_RNA) where: Base-Base interactions energy: -280.599 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.720 local terms energy: -122.915428 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -34.296 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -393.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.889051 (E_RNA) where: Base-Base interactions energy: -266.081 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.173 local terms energy: -127.634917 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -366.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.394873 (E_RNA) where: Base-Base interactions energy: -239.200 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.036 local terms energy: -127.158661 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -379.268124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.268124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.268124 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.574 local terms energy: -121.928043 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.264 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -356.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.426632 (E_RNA) where: Base-Base interactions energy: -236.106 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.035 local terms energy: -120.285449 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -335.184654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.184654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.184654 (E_RNA) where: Base-Base interactions energy: -215.981 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.249 local terms energy: -118.955121 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -318.524870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.524870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.524870 (E_RNA) where: Base-Base interactions energy: -218.759 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.378 local terms energy: -99.387497 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -286.092330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.092330 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.803 local terms energy: -100.779037 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.401 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -127.957828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.957828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.957828 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -37.642 Base-Backbone interact. energy: 1.579 local terms energy: -87.510293 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -112.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847324 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -36.709 Base-Backbone interact. energy: -0.682 local terms energy: -64.011256 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -0.969 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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -409.404137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.404137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.404137 (E_RNA) where: Base-Base interactions energy: -278.210 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.206 local terms energy: -130.987638 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -390.345985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.345985 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.212 local terms energy: -125.818570 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -364.331004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331004 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.595 local terms energy: -119.573527 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.234 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -375.178631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.178631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.178631 (E_RNA) where: Base-Base interactions energy: -252.765 where: short stacking energy: -107.571 Base-Backbone interact. energy: -0.008 local terms energy: -122.406243 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -334.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529408 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -95.601 Base-Backbone interact. energy: -0.245 local terms energy: -117.098875 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -26.310 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -343.280394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.280394 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -100.447 Base-Backbone interact. energy: -0.178 local terms energy: -105.554519 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -30.546 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: 87 Temperature: 1.200000 Total energy: -326.149469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149469 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -90.813 Base-Backbone interact. energy: 0.746 local terms energy: -103.549323 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -286.948149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.948149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.948149 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.088 local terms energy: -96.229350 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -125.457216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.457216 (E_RNA) where: Base-Base interactions energy: -54.596 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.195 local terms energy: -70.666287 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -115.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.034230 (E_RNA) where: Base-Base interactions energy: -32.737 where: short stacking energy: -27.168 Base-Backbone interact. energy: -1.154 local terms energy: -81.142735 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -411.003967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003967 (E_RNA) where: Base-Base interactions energy: -279.011 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.021 local terms energy: -131.971727 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -393.250467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.250467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250467 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.571 local terms energy: -127.568831 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -34.643 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -384.495525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.495525 (E_RNA) where: Base-Base interactions energy: -259.605 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.102 local terms energy: -124.788951 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -35.449 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -389.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.921741 (E_RNA) where: Base-Base interactions energy: -276.533 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.050 local terms energy: -113.338406 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.492 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -354.618323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.618323 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.224 local terms energy: -113.642906 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.227 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -337.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.157122 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.171 local terms energy: -104.515629 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -314.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.210857 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -87.937 Base-Backbone interact. energy: 1.567 local terms energy: -116.227273 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -278.007984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.007984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.007984 (E_RNA) where: Base-Base interactions energy: -176.785 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.100 local terms energy: -101.122499 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -137.455846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.455846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.455846 (E_RNA) where: Base-Base interactions energy: -48.982 where: short stacking energy: -47.353 Base-Backbone interact. energy: 0.836 local terms energy: -89.309774 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -108.823389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.823389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823389 (E_RNA) where: Base-Base interactions energy: -27.861 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.165 local terms energy: -80.797160 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -400.644888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.644888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.644888 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -107.097 Base-Backbone interact. energy: -1.418 local terms energy: -125.832332 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -31.610 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -391.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591832 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -111.466 Base-Backbone interact. energy: 0.288 local terms energy: -113.809960 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -372.659105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659105 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.185 local terms energy: -118.314770 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -372.378540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378540 (E_RNA) where: Base-Base interactions energy: -246.125 where: short stacking energy: -104.754 Base-Backbone interact. energy: -1.128 local terms energy: -125.125006 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -354.662092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662092 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.411 local terms energy: -110.923374 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -323.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.161622 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -92.236 Base-Backbone interact. energy: -1.089 local terms energy: -106.217292 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -307.584309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584309 (E_RNA) where: Base-Base interactions energy: -204.399 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.589 local terms energy: -102.596518 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -30.748 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -285.319877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.319877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.319877 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.346 local terms energy: -95.260132 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -129.680934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.680934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.680934 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -33.777 Base-Backbone interact. energy: 1.305 local terms energy: -94.424685 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -108.841264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.841264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.841264 (E_RNA) where: Base-Base interactions energy: -41.372 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.938 local terms energy: -66.531165 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -396.876774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.876774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.876774 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -120.805 Base-Backbone interact. energy: 0.198 local terms energy: -130.156243 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -396.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937465 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.102 local terms energy: -130.905332 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.552 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -378.638215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.638215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.638215 (E_RNA) where: Base-Base interactions energy: -267.975 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.212 local terms energy: -110.450506 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -29.393 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -359.909259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.909259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.909259 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.155 local terms energy: -123.309149 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -377.251590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.251590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251590 (E_RNA) where: Base-Base interactions energy: -257.944 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.103 local terms energy: -119.204280 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -31.965 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -325.694600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.694600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694600 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.540 local terms energy: -97.505175 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -281.753403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.753403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.753403 (E_RNA) where: Base-Base interactions energy: -174.571 where: short stacking energy: -80.962 Base-Backbone interact. energy: 1.281 local terms energy: -108.464123 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -292.363753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.363753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.363753 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.796 local terms energy: -105.310158 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -115.809607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.809607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.809607 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.527 local terms energy: -66.284335 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -0.113 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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -110.574819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.574819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574819 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.471 local terms energy: -69.395883 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -399.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016821 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -118.848 Base-Backbone interact. energy: 0.186 local terms energy: -128.031235 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -33.946 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -400.104412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.104412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.104412 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.816 local terms energy: -132.135166 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -34.242 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: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -372.719753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.719753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.719753 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.035 local terms energy: -110.513428 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.300 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -360.524833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.524833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.524833 (E_RNA) where: Base-Base interactions energy: -245.401 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.194 local terms energy: -114.929674 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -374.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082490 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.145 local terms energy: -118.327919 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -32.997 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -325.469641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.469641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.469641 (E_RNA) where: Base-Base interactions energy: -217.486 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.499 local terms energy: -107.484921 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -270.450860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450860 (E_RNA) where: Base-Base interactions energy: -172.542 where: short stacking energy: -77.903 Base-Backbone interact. energy: 0.499 local terms energy: -98.407325 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -292.468954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.468954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.468954 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.211 local terms energy: -110.367410 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -116.166425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.166425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.166425 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -31.154 Base-Backbone interact. energy: 1.112 local terms energy: -71.658986 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: 8.564 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -100.338265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338265 (E_RNA) where: Base-Base interactions energy: -30.692 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.133 local terms energy: -69.513464 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -12.962 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -394.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.209879 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.475 local terms energy: -130.377396 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -404.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.103799 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.635 local terms energy: -120.694544 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -35.417 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -379.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994331 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.142 local terms energy: -124.191209 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -30.494 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -349.852986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.852986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.852986 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.221 local terms energy: -117.101439 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -364.606517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.606517 (E_RNA) where: Base-Base interactions energy: -244.696 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.175 local terms energy: -119.736353 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -350.096054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096054 (E_RNA) where: Base-Base interactions energy: -237.136 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.554 local terms energy: -112.406786 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -27.062 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -308.806580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.806580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.806580 (E_RNA) where: Base-Base interactions energy: -193.197 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.638 local terms energy: -114.971017 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -272.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.744443 (E_RNA) where: Base-Base interactions energy: -173.412 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.420 local terms energy: -98.911994 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -143.761516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.761516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.761516 (E_RNA) where: Base-Base interactions energy: -51.686 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.978 local terms energy: -91.097308 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -107.933273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.933273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933273 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -30.517 Base-Backbone interact. energy: 1.515 local terms energy: -77.883195 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -408.589919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.589919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.589919 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.011 local terms energy: -142.755252 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -399.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.006939 (E_RNA) where: Base-Base interactions energy: -279.028 where: short stacking energy: -107.942 Base-Backbone interact. energy: 0.539 local terms energy: -120.518018 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -36.185 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -374.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.470250 (E_RNA) where: Base-Base interactions energy: -259.121 where: short stacking energy: -110.755 Base-Backbone interact. energy: -1.262 local terms energy: -114.087031 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -367.257191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.257191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.257191 (E_RNA) where: Base-Base interactions energy: -245.471 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.094 local terms energy: -121.692942 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -362.725467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.725467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.725467 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.586 local terms energy: -110.889737 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -302.268907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268907 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.504 local terms energy: -107.585430 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -25.279 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -327.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.235995 (E_RNA) where: Base-Base interactions energy: -222.559 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.245 local terms energy: -104.431807 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -274.988214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988214 (E_RNA) where: Base-Base interactions energy: -167.082 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.565 local terms energy: -107.341228 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -154.218797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.218797 (E_RNA) where: Base-Base interactions energy: -77.593 where: short stacking energy: -40.095 Base-Backbone interact. energy: 0.218 local terms energy: -76.843516 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.477 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -129.380352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.380352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.380352 (E_RNA) where: Base-Base interactions energy: -48.607 where: short stacking energy: -47.126 Base-Backbone interact. energy: 1.119 local terms energy: -81.892754 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -402.911767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.911767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.911767 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.545 local terms energy: -140.486266 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -401.683881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.683881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.683881 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.173 local terms energy: -129.192327 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -362.815984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.815984 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -102.127 Base-Backbone interact. energy: 0.063 local terms energy: -119.540868 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -359.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.684735 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.093 local terms energy: -107.773153 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -371.009510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.009510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.009510 (E_RNA) where: Base-Base interactions energy: -255.723 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.723 local terms energy: -114.562748 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -35.754 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -304.662018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.662018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.662018 (E_RNA) where: Base-Base interactions energy: -193.040 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.471 local terms energy: -111.151038 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -27.352 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -297.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.567175 (E_RNA) where: Base-Base interactions energy: -192.078 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.727 local terms energy: -104.761502 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -26.861 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -313.489124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.489124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.489124 (E_RNA) where: Base-Base interactions energy: -208.810 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.221 local terms energy: -104.458062 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.444 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -125.567463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.567463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.567463 (E_RNA) where: Base-Base interactions energy: -51.088 where: short stacking energy: -40.098 Base-Backbone interact. energy: 0.207 local terms energy: -74.686621 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -116.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.854404 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.195 local terms energy: -76.135227 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -3.624 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -401.868825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.868825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.868825 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.983 local terms energy: -137.423525 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -368.108464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.108464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.108464 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.486 local terms energy: -120.463076 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.280 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -378.001128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.001128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001128 (E_RNA) where: Base-Base interactions energy: -240.373 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.187 local terms energy: -137.440696 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -385.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.265984 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.515 local terms energy: -131.150199 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -33.743 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -349.222162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.222162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222162 (E_RNA) where: Base-Base interactions energy: -235.464 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.207 local terms energy: -113.550605 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -306.930533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.930533 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.149 local terms energy: -108.449553 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -296.860552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.860552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.860552 (E_RNA) where: Base-Base interactions energy: -183.509 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.220 local terms energy: -113.131504 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -334.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.309478 (E_RNA) where: Base-Base interactions energy: -216.279 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.095 local terms energy: -117.934918 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -24.965 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -118.324940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.324940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.324940 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -20.000 Base-Backbone interact. energy: -1.197 local terms energy: -67.728173 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -116.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.412965 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -34.148 Base-Backbone interact. energy: -1.332 local terms energy: -77.013059 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -384.412331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412331 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.129 local terms energy: -121.836887 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -395.137446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137446 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.076 local terms energy: -130.939291 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -391.706255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.706255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.706255 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.000 local terms energy: -132.520310 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -365.878296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.878296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.878296 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.387 local terms energy: -107.789796 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -365.431641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.431641 (E_RNA) where: Base-Base interactions energy: -240.310 where: short stacking energy: -105.174 Base-Backbone interact. energy: -0.004 local terms energy: -125.118299 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.934 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: 96 Temperature: 1.150000 Total energy: -312.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257206 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.370 local terms energy: -112.063265 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -327.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.158620 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -90.152 Base-Backbone interact. energy: 0.875 local terms energy: -102.924662 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -28.085 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -279.846888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.846888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.846888 (E_RNA) where: Base-Base interactions energy: -186.479 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.029 local terms energy: -93.339298 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -8.961 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -123.642507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.642507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.642507 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -38.973 Base-Backbone interact. energy: -1.940 local terms energy: -75.337691 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -120.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.885419 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.153 local terms energy: -78.129346 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -376.349371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.349371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.349371 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.133 local terms energy: -122.944972 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -398.252919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.252919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.252919 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.003 local terms energy: -134.587873 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -36.252 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -379.130803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.130803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130803 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.290 local terms energy: -127.460242 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.508 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -380.432855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432855 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.194 local terms energy: -114.090301 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -37.387 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -350.014599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.014599 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.298 local terms energy: -116.427015 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -343.152733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.152733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.152733 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.126 local terms energy: -121.194860 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -304.889261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.889261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.889261 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -83.976 Base-Backbone interact. energy: 1.849 local terms energy: -105.969926 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -20.878 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -267.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.844230 (E_RNA) where: Base-Base interactions energy: -164.253 where: short stacking energy: -72.304 Base-Backbone interact. energy: -1.582 local terms energy: -102.009902 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -124.306890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.306890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.306890 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.680 local terms energy: -78.305791 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.992 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -114.378281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.378281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.378281 (E_RNA) where: Base-Base interactions energy: -43.304 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.220 local terms energy: -70.855049 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -7.753 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -395.031646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031646 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.010 local terms energy: -140.588269 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -387.564475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564475 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.002 local terms energy: -127.476529 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -366.457825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.457825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457825 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -109.542 Base-Backbone interact. energy: 0.059 local terms energy: -114.951873 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -377.008209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008209 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -111.537 Base-Backbone interact. energy: 2.628 local terms energy: -126.148276 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.254 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -346.799092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.799092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.799092 (E_RNA) where: Base-Base interactions energy: -227.220 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.486 local terms energy: -119.093797 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -31.123 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -316.007297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.007297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.007297 (E_RNA) where: Base-Base interactions energy: -201.700 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.959 local terms energy: -113.348263 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -304.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892766 (E_RNA) where: Base-Base interactions energy: -200.982 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.139 local terms energy: -103.771490 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -28.300 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -261.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.499634 (E_RNA) where: Base-Base interactions energy: -187.082 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.251 local terms energy: -74.166625 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -128.250731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.250731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.250731 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.144 local terms energy: -75.665548 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -126.062546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.062546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.062546 (E_RNA) where: Base-Base interactions energy: -63.398 where: short stacking energy: -41.867 Base-Backbone interact. energy: -0.775 local terms energy: -61.889798 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -391.700044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.700044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.700044 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.021 local terms energy: -129.061875 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -387.564026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564026 (E_RNA) where: Base-Base interactions energy: -256.594 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.006 local terms energy: -130.964199 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -41.126 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -383.736680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736680 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -107.587 Base-Backbone interact. energy: -1.561 local terms energy: -122.385156 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -32.020 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -372.919488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919488 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.506 local terms energy: -113.138260 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -385.596330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596330 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -110.790 Base-Backbone interact. energy: 0.953 local terms energy: -121.725915 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -308.203883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.203883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.203883 (E_RNA) where: Base-Base interactions energy: -196.085 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.307 local terms energy: -111.812075 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -297.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674489 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.853 local terms energy: -95.186268 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.150 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -282.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.840774 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -76.895 Base-Backbone interact. energy: 0.098 local terms energy: -97.462297 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -109.988525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.988525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.988525 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.993 local terms energy: -71.720870 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.370 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -120.432583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.432583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.432583 (E_RNA) where: Base-Base interactions energy: -54.881 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.160 local terms energy: -65.391698 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.569 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -397.461521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461521 (E_RNA) where: Base-Base interactions energy: -271.624 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.013 local terms energy: -125.824628 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -33.157 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -394.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824936 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -108.674 Base-Backbone interact. energy: -0.270 local terms energy: -124.789150 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -380.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449108 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.568 local terms energy: -123.703732 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -370.620257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.620257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.620257 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.137 local terms energy: -104.561622 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -28.460 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -367.514587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514587 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -108.665 Base-Backbone interact. energy: 0.550 local terms energy: -111.859882 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.422 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -316.295113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.295113 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.126 local terms energy: -109.437844 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -31.494 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -290.230528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230528 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.279 local terms energy: -100.987932 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -267.371202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.371202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.371202 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.257 local terms energy: -90.300585 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.747936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.747936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.747936 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -34.915 Base-Backbone interact. energy: 0.555 local terms energy: -67.076214 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.318 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -116.356111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.356111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.356111 (E_RNA) where: Base-Base interactions energy: -30.210 where: short stacking energy: -30.210 Base-Backbone interact. energy: 0.283 local terms energy: -86.428282 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -402.046667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.046667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.046667 (E_RNA) where: Base-Base interactions energy: -272.633 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.050 local terms energy: -129.364061 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -393.163726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.163726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163726 (E_RNA) where: Base-Base interactions energy: -264.550 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.041 local terms energy: -128.572120 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -379.898529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.898529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.898529 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.668 local terms energy: -125.866016 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -383.035182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.035182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.035182 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.537 local terms energy: -128.003456 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -370.467551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.467551 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.082 local terms energy: -117.138349 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -312.128183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128183 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.225 local terms energy: -103.633669 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -268.178028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.178028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.178028 (E_RNA) where: Base-Base interactions energy: -181.870 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.487 local terms energy: -85.821442 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -18.682 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -242.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950753 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -64.150 Base-Backbone interact. energy: -0.080 local terms energy: -85.284067 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -130.717488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.717488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.717488 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.655 local terms energy: -78.869664 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -103.175541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175541 (E_RNA) where: Base-Base interactions energy: -41.742 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.239 local terms energy: -61.195248 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: 8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -403.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604388 (E_RNA) where: Base-Base interactions energy: -281.114 where: short stacking energy: -120.903 Base-Backbone interact. energy: 0.066 local terms energy: -122.556691 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -36.327 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -390.231839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.231839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231839 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.109 local terms energy: -123.876102 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -33.169 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -387.723820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.723820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723820 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.833 local terms energy: -122.387933 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -34.456 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -357.648842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648842 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -101.488 Base-Backbone interact. energy: -1.280 local terms energy: -111.715326 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -30.970 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -360.042336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.042336 (E_RNA) where: Base-Base interactions energy: -241.730 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.820 local terms energy: -117.493035 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -331.634064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.634064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634064 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -96.186 Base-Backbone interact. energy: 0.880 local terms energy: -107.915647 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -288.020312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.020312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.020312 (E_RNA) where: Base-Base interactions energy: -187.254 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.521 local terms energy: -100.246041 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -17.199 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -267.318247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.318247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318247 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.547 local terms energy: -95.580174 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -14.800 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -133.314371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.314371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.314371 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.323 local terms energy: -85.121702 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -6.772 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -101.726342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726342 (E_RNA) where: Base-Base interactions energy: -28.916 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.107 local terms energy: -72.703676 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: 5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -402.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.624707 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.086 local terms energy: -131.675651 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -30.170 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -399.063025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063025 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.508 local terms energy: -137.970287 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -376.441871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.441871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.441871 (E_RNA) where: Base-Base interactions energy: -250.199 where: short stacking energy: -101.573 Base-Backbone interact. energy: 0.687 local terms energy: -126.930388 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -32.610 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -368.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.338289 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.005 local terms energy: -102.856550 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -355.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.891273 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.024 local terms energy: -119.324231 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -333.413273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.413273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413273 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.071 local terms energy: -106.580102 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.553 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -267.748133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.748133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.748133 (E_RNA) where: Base-Base interactions energy: -172.581 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.689 local terms energy: -94.478492 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -19.789 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -281.720312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.720312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.720312 (E_RNA) where: Base-Base interactions energy: -190.139 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.164 local terms energy: -91.417426 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.421 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -119.505687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.505687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.505687 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -12.818 Base-Backbone interact. energy: -1.212 local terms energy: -57.929142 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: 10.598 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: 103 Temperature: 1.350000 Total energy: -112.155625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155625 (E_RNA) where: Base-Base interactions energy: -35.953 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.700 local terms energy: -75.502665 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -405.770978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770978 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.158 local terms energy: -130.937059 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -394.662311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.662311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.662311 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.476 local terms energy: -127.204859 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.557 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: 104 Temperature: 1.000000 Total energy: -368.414891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414891 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.030 local terms energy: -118.367784 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -31.879 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -347.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932626 (E_RNA) where: Base-Base interactions energy: -241.567 where: short stacking energy: -97.311 Base-Backbone interact. energy: -1.305 local terms energy: -105.061051 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -347.203361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203361 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.060 local terms energy: -125.660105 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -35.723 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: 104 Temperature: 1.150000 Total energy: -329.960179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.960179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.960179 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.364 local terms energy: -115.353258 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -287.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.606115 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -74.352 Base-Backbone interact. energy: 0.555 local terms energy: -96.246328 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -259.177739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.177739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.177739 (E_RNA) where: Base-Base interactions energy: -173.989 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.332 local terms energy: -84.857507 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -151.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.136829 (E_RNA) where: Base-Base interactions energy: -80.024 where: short stacking energy: -50.034 Base-Backbone interact. energy: -0.298 local terms energy: -70.815616 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -1.535 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -115.808741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.808741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.808741 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -37.897 Base-Backbone interact. energy: 1.131 local terms energy: -69.799787 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.037 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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -396.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.330506 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.582 local terms energy: -126.298796 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -394.717058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717058 (E_RNA) where: Base-Base interactions energy: -260.616 where: short stacking energy: -114.133 Base-Backbone interact. energy: 0.046 local terms energy: -134.146919 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -369.966482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.966482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966482 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.083 local terms energy: -122.436183 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.675 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -367.087558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.087558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087558 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.179 local terms energy: -122.496463 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -350.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331682 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.322 local terms energy: -113.635410 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -304.330113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.330113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.330113 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -81.578 Base-Backbone interact. energy: -1.050 local terms energy: -111.769417 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -26.793 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -290.138407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.138407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.138407 (E_RNA) where: Base-Base interactions energy: -182.688 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.044 local terms energy: -107.405703 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -222.476305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.476305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476305 (E_RNA) where: Base-Base interactions energy: -135.940 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.548 local terms energy: -85.988130 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -121.289659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289659 (E_RNA) where: Base-Base interactions energy: -51.930 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.523 local terms energy: -68.836642 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.995 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -108.212936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.212936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.212936 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.729 local terms energy: -72.745775 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -399.157649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.157649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157649 (E_RNA) where: Base-Base interactions energy: -274.745 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.096 local terms energy: -124.315950 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -36.247 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -389.714550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.714550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.714550 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.580 local terms energy: -131.769488 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -373.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.314004 (E_RNA) where: Base-Base interactions energy: -269.419 where: short stacking energy: -100.515 Base-Backbone interact. energy: -1.011 local terms energy: -102.884289 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -371.153320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.153320 (E_RNA) where: Base-Base interactions energy: -262.450 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.633 local terms energy: -108.070328 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.128 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -326.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.636522 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.406 local terms energy: -102.703580 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -290.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.169301 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -79.361 Base-Backbone interact. energy: 0.497 local terms energy: -104.892740 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -26.161 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -234.689486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.689486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.689486 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.479 local terms energy: -86.949913 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -289.086531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.086531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.086531 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.226 local terms energy: -95.914220 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -115.856813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.856813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.856813 (E_RNA) where: Base-Base interactions energy: -36.739 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.942 local terms energy: -78.175307 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -9.458 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -126.011818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.011818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.011818 (E_RNA) where: Base-Base interactions energy: -48.539 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.295 local terms energy: -77.178124 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -402.932813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.932813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.932813 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -118.089 Base-Backbone interact. energy: 1.047 local terms energy: -130.560464 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -392.298824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298824 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.311 local terms energy: -124.904322 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -361.326985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.326985 (E_RNA) where: Base-Base interactions energy: -256.216 where: short stacking energy: -91.167 Base-Backbone interact. energy: 0.281 local terms energy: -105.392069 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -357.740987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740987 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.747 local terms energy: -127.879227 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -354.156261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156261 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.027 local terms energy: -110.648484 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -292.302186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302186 (E_RNA) where: Base-Base interactions energy: -187.314 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.977 local terms energy: -104.011078 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.237 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -265.591875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.591875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.591875 (E_RNA) where: Base-Base interactions energy: -168.272 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.142 local terms energy: -97.178019 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -278.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.622365 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.120 local terms energy: -90.580830 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.666 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -134.641289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.641289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.641289 (E_RNA) where: Base-Base interactions energy: -55.551 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.658 local terms energy: -78.431445 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: 4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -128.985130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.985130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.985130 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -40.701 Base-Backbone interact. energy: 0.038 local terms energy: -77.896645 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -402.711799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.711799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.711799 (E_RNA) where: Base-Base interactions energy: -271.073 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.219 local terms energy: -131.419329 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -35.231 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -396.778855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.778855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.778855 (E_RNA) where: Base-Base interactions energy: -268.050 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.064 local terms energy: -128.664070 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -391.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.183624 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -96.675 Base-Backbone interact. energy: 0.195 local terms energy: -126.819976 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -352.006024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.006024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.006024 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.138 local terms energy: -109.261772 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -332.225960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.225960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.225960 (E_RNA) where: Base-Base interactions energy: -222.527 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.572 local terms energy: -109.126841 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -293.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.495695 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -85.760 Base-Backbone interact. energy: 1.983 local terms energy: -108.924463 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -257.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.728716 (E_RNA) where: Base-Base interactions energy: -164.337 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.440 local terms energy: -92.951482 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -239.037438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.037438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.037438 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.649 local terms energy: -77.420974 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -14.385 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -117.093392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.093392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.093392 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.708 local terms energy: -72.548228 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: 6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -127.022675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022675 (E_RNA) where: Base-Base interactions energy: -47.097 where: short stacking energy: -30.055 Base-Backbone interact. energy: -1.664 local terms energy: -78.262143 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -400.573014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.573014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.573014 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.215 local terms energy: -129.112393 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -381.265524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265524 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.006 local terms energy: -119.112125 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -376.099845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.099845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.099845 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.429 local terms energy: -120.662150 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -361.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758780 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.025 local terms energy: -110.539450 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -356.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.914018 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.271 local terms energy: -109.937329 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -291.278478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278478 (E_RNA) where: Base-Base interactions energy: -181.825 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.547 local terms energy: -108.906753 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -298.331520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.331520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.331520 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -89.441 Base-Backbone interact. energy: 1.113 local terms energy: -103.172432 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -275.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.848582 (E_RNA) where: Base-Base interactions energy: -180.350 where: short stacking energy: -82.501 Base-Backbone interact. energy: -1.217 local terms energy: -94.281617 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -10.763 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -128.542566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.542566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.542566 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -46.824 Base-Backbone interact. energy: -0.133 local terms energy: -74.666313 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -115.313593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.313593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.313593 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -25.331 Base-Backbone interact. energy: -1.630 local terms energy: -68.864406 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: 3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -368.151545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.151545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.151545 (E_RNA) where: Base-Base interactions energy: -243.385 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.706 local terms energy: -124.060331 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -395.989326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.989326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.989326 (E_RNA) where: Base-Base interactions energy: -273.832 where: short stacking energy: -120.744 Base-Backbone interact. energy: -1.837 local terms energy: -120.320484 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.681 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -365.034736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034736 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -104.505 Base-Backbone interact. energy: 0.751 local terms energy: -113.718203 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -366.817160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.817160 (E_RNA) where: Base-Base interactions energy: -242.275 where: short stacking energy: -107.692 Base-Backbone interact. energy: 0.480 local terms energy: -125.021351 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.874 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -363.408508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408508 (E_RNA) where: Base-Base interactions energy: -238.304 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.404 local terms energy: -124.700171 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -34.842 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -289.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674874 (E_RNA) where: Base-Base interactions energy: -181.076 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.619 local terms energy: -107.979923 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.562 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -298.580154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.580154 (E_RNA) where: Base-Base interactions energy: -203.418 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.475 local terms energy: -94.686450 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -20.839 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -268.212039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212039 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -73.200 Base-Backbone interact. energy: -1.542 local terms energy: -87.217058 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -19.806 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -118.901617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.901617 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.573 local terms energy: -69.607517 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -112.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.607415 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.061 local terms energy: -78.887425 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: 2.738 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -376.808288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.808288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.808288 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.378 local terms energy: -121.062356 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -397.138907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.138907 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.135 local terms energy: -127.435367 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -378.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971562 (E_RNA) where: Base-Base interactions energy: -248.950 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.005 local terms energy: -130.016647 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -36.610 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -378.059107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059107 (E_RNA) where: Base-Base interactions energy: -260.912 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.754 local terms energy: -116.392569 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -339.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.684770 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -101.831 Base-Backbone interact. energy: -1.459 local terms energy: -118.423938 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.005 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -319.390205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.390205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.390205 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.257 local terms energy: -105.755855 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -10.146 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -314.741795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.741795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.741795 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.455 local terms energy: -111.660409 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -276.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.878482 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.022 local terms energy: -94.916687 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -133.930301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.930301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.930301 (E_RNA) where: Base-Base interactions energy: -54.767 where: short stacking energy: -44.435 Base-Backbone interact. energy: 1.271 local terms energy: -80.433720 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -114.275502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.275502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.275502 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -40.415 Base-Backbone interact. energy: -0.233 local terms energy: -69.088822 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.856266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.856266 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.035 local terms energy: -132.631761 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -364.734195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.734195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.734195 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.224 local terms energy: -116.823841 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -390.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454807 (E_RNA) where: Base-Base interactions energy: -255.647 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.361 local terms energy: -134.446967 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -378.233128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.233128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233128 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.350 local terms energy: -132.089045 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -312.097745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.097745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.097745 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.341 local terms energy: -110.635220 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.934 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -318.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479562 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.229 local terms energy: -93.937347 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -20.988 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -273.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.148018 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.032 local terms energy: -99.557548 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -329.634040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634040 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.590 local terms energy: -115.328283 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.867 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -126.100751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.100751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.100751 (E_RNA) where: Base-Base interactions energy: -50.302 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.332 local terms energy: -75.466298 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -116.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.492376 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -30.176 Base-Backbone interact. energy: -0.538 local terms energy: -81.953544 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: 0.977 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -391.646815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646815 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.082 local terms energy: -133.683154 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -383.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473980 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.105 local terms energy: -123.231367 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -360.636217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.636217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.636217 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.009 local terms energy: -111.131242 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -371.282034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.282034 (E_RNA) where: Base-Base interactions energy: -247.111 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.657 local terms energy: -123.513796 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -357.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.977707 (E_RNA) where: Base-Base interactions energy: -238.744 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.432 local terms energy: -118.802019 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -30.785 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -267.171400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.171400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.171400 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -80.090 Base-Backbone interact. energy: -0.612 local terms energy: -108.698051 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -317.237684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.237684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.237684 (E_RNA) where: Base-Base interactions energy: -215.117 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.851 local terms energy: -101.269300 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -249.339376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.339376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.339376 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.298 local terms energy: -83.866878 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -18.414 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -125.130785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.130785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.130785 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -31.344 Base-Backbone interact. energy: -1.382 local terms energy: -75.022763 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -113.046429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.046429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.046429 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.462 local terms energy: -68.701892 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: 7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -398.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.000411 (E_RNA) where: Base-Base interactions energy: -267.227 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.176 local terms energy: -130.597441 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.653 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231677 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.096 local terms energy: -121.001308 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -375.681302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.681302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.681302 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -100.467 Base-Backbone interact. energy: 1.200 local terms energy: -121.442898 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -32.789 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: 114 Temperature: 1.050000 Total energy: -363.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971268 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -106.032 Base-Backbone interact. energy: -1.046 local terms energy: -123.353732 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -27.460 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -359.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591784 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.214 local terms energy: -112.313779 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -285.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.482692 (E_RNA) where: Base-Base interactions energy: -199.213 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.467 local terms energy: -85.801829 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.049 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -255.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.073645 (E_RNA) where: Base-Base interactions energy: -161.462 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.100 local terms energy: -93.511476 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -295.751417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.751417 (E_RNA) where: Base-Base interactions energy: -206.136 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.313 local terms energy: -89.302922 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -134.337454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.337454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.337454 (E_RNA) where: Base-Base interactions energy: -70.039 where: short stacking energy: -43.744 Base-Backbone interact. energy: -1.861 local terms energy: -62.437537 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -6.310 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -113.888113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.888113 (E_RNA) where: Base-Base interactions energy: -50.543 where: short stacking energy: -50.543 Base-Backbone interact. energy: -0.398 local terms energy: -62.947414 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -401.060148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.060148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.060148 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.271 local terms energy: -131.988791 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -385.348996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.348996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.348996 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.748 local terms energy: -124.927990 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -406.413970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.413970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.413970 (E_RNA) where: Base-Base interactions energy: -276.298 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.015 local terms energy: -130.101525 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -379.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658525 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.093 local terms energy: -125.242613 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -32.835 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -345.353157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.353157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.353157 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.613 local terms energy: -120.928007 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -290.850589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850589 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -90.448 Base-Backbone interact. energy: 1.283 local terms energy: -101.017426 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.067 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -242.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.413296 (E_RNA) where: Base-Base interactions energy: -142.767 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.033 local terms energy: -99.613208 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -281.960823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.960823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.960823 (E_RNA) where: Base-Base interactions energy: -188.907 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.176 local terms energy: -92.877039 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -8.283 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -131.964180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.964180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.964180 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -38.172 Base-Backbone interact. energy: -0.113 local terms energy: -72.184370 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.597 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: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -115.357360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.357360 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.186 local terms energy: -73.066913 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -2.426 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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -399.648029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.648029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648029 (E_RNA) where: Base-Base interactions energy: -281.557 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.112 local terms energy: -117.979455 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -403.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.651792 (E_RNA) where: Base-Base interactions energy: -274.760 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.301 local terms energy: -128.591390 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.474 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -386.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.652674 (E_RNA) where: Base-Base interactions energy: -270.038 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.425 local terms energy: -116.189004 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -370.140465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.140465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.140465 (E_RNA) where: Base-Base interactions energy: -246.211 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.047 local terms energy: -123.882786 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -298.675246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.675246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.675246 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.442 local terms energy: -94.577400 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -27.376 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: 116 Temperature: 1.150000 Total energy: -330.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002649 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -88.772 Base-Backbone interact. energy: 0.401 local terms energy: -102.444277 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -287.073579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.073579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.073579 (E_RNA) where: Base-Base interactions energy: -188.277 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.256 local terms energy: -98.540947 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -265.380155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.380155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380155 (E_RNA) where: Base-Base interactions energy: -179.832 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.403 local terms energy: -85.144881 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -120.727207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.727207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.727207 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -24.038 Base-Backbone interact. energy: 2.364 local terms energy: -79.015319 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -104.553291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553291 (E_RNA) where: Base-Base interactions energy: -33.330 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.417 local terms energy: -70.806484 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: 2.665 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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -393.190290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190290 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -111.664 Base-Backbone interact. energy: 1.490 local terms energy: -133.184169 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -404.828055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.828055 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.053 local terms energy: -130.399909 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -31.563 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -364.861068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.861068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861068 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.902 local terms energy: -112.899349 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -27.720 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -372.185057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.185057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185057 (E_RNA) where: Base-Base interactions energy: -254.284 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.562 local terms energy: -117.338761 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -353.141991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.141991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141991 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.360 local terms energy: -113.028952 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -337.834350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.834350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834350 (E_RNA) where: Base-Base interactions energy: -219.990 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.394 local terms energy: -117.451138 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -274.369321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369321 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.251 local terms energy: -92.785544 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -294.753004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753004 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -86.263 Base-Backbone interact. energy: -1.334 local terms energy: -96.901502 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -20.605 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -128.770811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.770811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.770811 (E_RNA) where: Base-Base interactions energy: -52.719 where: short stacking energy: -50.189 Base-Backbone interact. energy: 0.261 local terms energy: -76.312269 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -12.730 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -119.187632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.187632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.187632 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.378 local terms energy: -74.334354 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -407.400140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.400140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.400140 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.046 local terms energy: -131.430481 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -389.399006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.399006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399006 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -114.880 Base-Backbone interact. energy: 4.232 local terms energy: -124.472913 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.979 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -386.447796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.447796 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.699 local terms energy: -123.952408 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -359.705356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.705356 (E_RNA) where: Base-Base interactions energy: -246.913 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.028 local terms energy: -112.764149 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.637 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -366.484026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.484026 (E_RNA) where: Base-Base interactions energy: -244.924 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.382 local terms energy: -121.177249 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -31.011 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -337.412172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.412172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412172 (E_RNA) where: Base-Base interactions energy: -225.209 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.947 local terms energy: -111.256127 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -288.919368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.919368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.919368 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -84.367 Base-Backbone interact. energy: -0.085 local terms energy: -101.258475 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -250.480868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.480868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.480868 (E_RNA) where: Base-Base interactions energy: -156.970 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.247 local terms energy: -93.264075 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -113.035369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.035369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.035369 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -39.290 Base-Backbone interact. energy: -1.006 local terms energy: -66.088437 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -7.078 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -109.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.172025 (E_RNA) where: Base-Base interactions energy: -26.934 where: short stacking energy: -20.105 Base-Backbone interact. energy: -0.643 local terms energy: -81.595485 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -6.122 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -404.206077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.206077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.206077 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.003 local terms energy: -134.369946 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -397.403223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.403223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403223 (E_RNA) where: Base-Base interactions energy: -277.496 where: short stacking energy: -123.398 Base-Backbone interact. energy: -1.344 local terms energy: -118.563031 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -40.967 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -387.434632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.434632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434632 (E_RNA) where: Base-Base interactions energy: -259.358 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.671 local terms energy: -127.405598 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -34.720 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -364.128852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.128852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.128852 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -115.605 Base-Backbone interact. energy: -1.242 local terms energy: -116.717569 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -34.859 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -341.458903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.458903 (E_RNA) where: Base-Base interactions energy: -230.925 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.584 local terms energy: -109.950109 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -335.848517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.848517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.848517 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.439 local terms energy: -86.272346 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -279.149214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.149214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.149214 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.840 local terms energy: -84.683976 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -263.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072583 (E_RNA) where: Base-Base interactions energy: -163.911 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.287 local terms energy: -98.874096 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -17.455 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -124.887068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.887068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.887068 (E_RNA) where: Base-Base interactions energy: -47.451 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.181 local terms energy: -77.255190 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -127.201201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.201201 (E_RNA) where: Base-Base interactions energy: -56.462 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.328 local terms energy: -70.411837 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -0.654 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: 120 Temperature: 0.900000 Total energy: -413.670250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.670250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.670250 (E_RNA) where: Base-Base interactions energy: -281.154 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.058 local terms energy: -132.458074 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.410 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -387.418704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.418704 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.075 local terms energy: -124.022435 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -389.313110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.313110 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.003 local terms energy: -118.456343 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -40.387 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -384.769026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769026 (E_RNA) where: Base-Base interactions energy: -259.923 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.592 local terms energy: -124.254367 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -348.947596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.947596 (E_RNA) where: Base-Base interactions energy: -232.482 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.006 local terms energy: -116.459629 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -336.951602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.951602 (E_RNA) where: Base-Base interactions energy: -232.586 where: short stacking energy: -92.368 Base-Backbone interact. energy: 0.940 local terms energy: -105.305911 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -300.159907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.159907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159907 (E_RNA) where: Base-Base interactions energy: -197.032 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.090 local terms energy: -103.037932 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.660 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -306.170865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170865 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.051 local terms energy: -93.302196 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -28.297 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -125.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.972059 (E_RNA) where: Base-Base interactions energy: -56.467 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.465 local terms energy: -69.040517 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -105.789563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.789563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.789563 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -27.944 Base-Backbone interact. energy: -1.088 local terms energy: -59.437713 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: 7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -406.650860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.650860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.650860 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.009 local terms energy: -127.715719 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -35.700 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -395.649916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.649916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649916 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.375 local terms energy: -119.487936 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -32.353 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -381.670338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670338 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -109.221 Base-Backbone interact. energy: -1.270 local terms energy: -127.508739 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -386.174522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174522 (E_RNA) where: Base-Base interactions energy: -270.014 where: short stacking energy: -118.883 Base-Backbone interact. energy: 1.438 local terms energy: -117.598246 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -336.936966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.936966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.936966 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.088 local terms energy: -113.845622 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -340.262455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262455 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -90.251 Base-Backbone interact. energy: -1.250 local terms energy: -101.613895 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -274.462938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.462938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.462938 (E_RNA) where: Base-Base interactions energy: -167.237 where: short stacking energy: -76.750 Base-Backbone interact. energy: -0.851 local terms energy: -106.374233 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -289.640085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.640085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640085 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.266 local terms energy: -101.792613 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -127.839065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.839065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.839065 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -32.123 Base-Backbone interact. energy: 0.044 local terms energy: -67.692706 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -107.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.494899 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.636 local terms energy: -63.132009 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -411.150841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.150841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.150841 (E_RNA) where: Base-Base interactions energy: -285.045 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.710 local terms energy: -125.396425 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -34.863 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -396.412376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.412376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.412376 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -116.679 Base-Backbone interact. energy: 1.262 local terms energy: -127.011645 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -35.631 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -378.749262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.749262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.749262 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.016 local terms energy: -124.996356 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -30.020 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -370.746666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746666 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.272 local terms energy: -122.320906 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -349.416397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.416397 (E_RNA) where: Base-Base interactions energy: -226.724 where: short stacking energy: -99.981 Base-Backbone interact. energy: 1.028 local terms energy: -123.720492 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -344.603129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.603129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.603129 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.483 local terms energy: -101.389092 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -29.183 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -331.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065160 (E_RNA) where: Base-Base interactions energy: -232.390 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.128 local terms energy: -98.547100 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -29.532 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: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -276.999291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.999291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.999291 (E_RNA) where: Base-Base interactions energy: -181.179 where: short stacking energy: -81.655 Base-Backbone interact. energy: 0.481 local terms energy: -96.300894 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -105.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.112350 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.514 local terms energy: -73.834056 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -103.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.641105 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.797 local terms energy: -72.723512 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.971 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -409.184670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184670 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.720 local terms energy: -132.169858 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -395.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.466044 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.877 local terms energy: -137.118767 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -36.717 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: 123 Temperature: 1.000000 Total energy: -374.063468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.063468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063468 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.563 local terms energy: -111.542392 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -369.015085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.015085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.015085 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.086 local terms energy: -121.414443 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -31.815 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -363.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.289117 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.031 local terms energy: -107.784571 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -38.013 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -328.341588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.341588 (E_RNA) where: Base-Base interactions energy: -212.641 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.159 local terms energy: -115.542415 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -315.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.751055 (E_RNA) where: Base-Base interactions energy: -211.991 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.980 local terms energy: -102.779667 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.841 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -265.725463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.725463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.725463 (E_RNA) where: Base-Base interactions energy: -173.056 where: short stacking energy: -67.333 Base-Backbone interact. energy: 0.288 local terms energy: -92.957117 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -112.788249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.788249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.788249 (E_RNA) where: Base-Base interactions energy: -31.718 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.267 local terms energy: -80.802930 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: 0.495 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -113.361553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361553 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -28.352 Base-Backbone interact. energy: 1.061 local terms energy: -74.942650 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.101 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -409.300217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.300217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.300217 (E_RNA) where: Base-Base interactions energy: -272.762 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.002 local terms energy: -136.535791 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.266 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -383.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.938686 (E_RNA) where: Base-Base interactions energy: -264.749 where: short stacking energy: -109.271 Base-Backbone interact. energy: -1.057 local terms energy: -118.132730 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -374.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.782402 (E_RNA) where: Base-Base interactions energy: -266.604 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.493 local terms energy: -107.685403 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -30.828 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -362.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.629605 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.183 local terms energy: -118.945009 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -380.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.031436 (E_RNA) where: Base-Base interactions energy: -254.113 where: short stacking energy: -112.084 Base-Backbone interact. energy: 0.640 local terms energy: -126.558027 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -347.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053821 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.014 local terms energy: -113.340420 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -316.822635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.822635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.822635 (E_RNA) where: Base-Base interactions energy: -216.523 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.132 local terms energy: -100.168000 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -304.880046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.880046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.880046 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -96.418 Base-Backbone interact. energy: 0.147 local terms energy: -94.671248 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -147.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385271 (E_RNA) where: Base-Base interactions energy: -62.094 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.326 local terms energy: -84.965028 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -14.531 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -112.670730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.670730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.670730 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -31.429 Base-Backbone interact. energy: 0.480 local terms energy: -68.986057 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -422.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.323806 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.307 local terms energy: -135.710446 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -385.393925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393925 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.148 local terms energy: -126.941095 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -382.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446272 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.123 local terms energy: -126.685802 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -370.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.459081 (E_RNA) where: Base-Base interactions energy: -257.320 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.179 local terms energy: -112.960568 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -374.897465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.897465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897465 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.092 local terms energy: -127.965100 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -339.875913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875913 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.401 local terms energy: -113.252298 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -35.612 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -310.960997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.960997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.960997 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.024 local terms energy: -102.311411 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -11.164 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -314.030431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.030431 (E_RNA) where: Base-Base interactions energy: -213.591 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.143 local terms energy: -100.296034 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -13.223 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -121.751784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.751784 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.594 local terms energy: -73.072097 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -119.183024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.183024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.183024 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -40.612 Base-Backbone interact. energy: 0.983 local terms energy: -79.034126 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -7.512 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -387.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.614212 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.021 local terms energy: -116.135273 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -408.881295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.881295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.881295 (E_RNA) where: Base-Base interactions energy: -285.231 where: short stacking energy: -117.939 Base-Backbone interact. energy: -1.277 local terms energy: -122.373987 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -34.499 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -392.418223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418223 (E_RNA) where: Base-Base interactions energy: -265.742 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.009 local terms energy: -126.667321 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.087 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -392.422300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422300 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -114.292 Base-Backbone interact. energy: 1.355 local terms energy: -128.503051 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -334.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.723813 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.954 local terms energy: -107.082985 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -29.480 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -353.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756263 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -96.375 Base-Backbone interact. energy: -1.227 local terms energy: -111.261285 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -318.053842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053842 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.939 local terms energy: -100.501991 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.086 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -288.765792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.765792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.765792 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.328 local terms energy: -99.703981 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -21.471 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -118.030188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030188 (E_RNA) where: Base-Base interactions energy: -47.921 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.113 local terms energy: -69.995861 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -13.169 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -109.035085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035085 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -38.288 Base-Backbone interact. energy: 1.978 local terms energy: -71.240653 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -399.567151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.567151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.567151 (E_RNA) where: Base-Base interactions energy: -279.641 where: short stacking energy: -109.264 Base-Backbone interact. energy: 2.099 local terms energy: -122.024597 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.157 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -409.617459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.617459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.617459 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -118.468 Base-Backbone interact. energy: 0.098 local terms energy: -131.490301 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -390.379134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.379134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.379134 (E_RNA) where: Base-Base interactions energy: -260.289 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.005 local terms energy: -130.085512 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -364.476924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.476924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.476924 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -103.806 Base-Backbone interact. energy: -0.162 local terms energy: -116.630041 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -345.527354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.527354 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.159 local terms energy: -109.476384 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -29.957 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -347.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.740809 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.121 local terms energy: -112.198123 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -277.613023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613023 (E_RNA) where: Base-Base interactions energy: -171.961 where: short stacking energy: -78.535 Base-Backbone interact. energy: 0.161 local terms energy: -105.812572 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -23.010 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -281.757081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.757081 (E_RNA) where: Base-Base interactions energy: -184.027 where: short stacking energy: -83.451 Base-Backbone interact. energy: 0.246 local terms energy: -97.976277 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -136.764376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.764376 (E_RNA) where: Base-Base interactions energy: -56.832 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.390 local terms energy: -79.542865 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -107.013121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.013121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.013121 (E_RNA) where: Base-Base interactions energy: -36.935 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.161 local terms energy: -69.916936 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -14.101 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -403.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099242 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.474 local terms energy: -131.564080 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.225 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -388.728877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728877 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.995 local terms energy: -134.481134 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -35.323 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -381.025838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.025838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025838 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.070 local terms energy: -123.238083 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -35.380 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -396.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549771 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.006 local terms energy: -125.933250 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.379 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -340.855416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.855416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.855416 (E_RNA) where: Base-Base interactions energy: -246.689 where: short stacking energy: -83.971 Base-Backbone interact. energy: -0.284 local terms energy: -93.883272 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -366.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783130 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.422 local terms energy: -117.295588 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -288.677579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.677579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.677579 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.059 local terms energy: -108.495535 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -285.123105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.123105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123105 (E_RNA) where: Base-Base interactions energy: -182.821 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.424 local terms energy: -101.877717 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -140.890418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.890418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.890418 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.197 local terms energy: -78.554590 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -118.067347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.067347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.067347 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.306 local terms energy: -75.424531 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -396.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.779464 (E_RNA) where: Base-Base interactions energy: -269.244 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.003 local terms energy: -127.532068 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.646 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -380.519832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.519832 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.966 local terms energy: -119.940408 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -377.842152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.842152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.842152 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.400 local terms energy: -113.357367 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -383.941405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941405 (E_RNA) where: Base-Base interactions energy: -267.142 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.316 local terms energy: -116.483561 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -343.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.699576 (E_RNA) where: Base-Base interactions energy: -238.207 where: short stacking energy: -104.261 Base-Backbone interact. energy: -0.163 local terms energy: -105.329587 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -297.079787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.079787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.079787 (E_RNA) where: Base-Base interactions energy: -192.337 where: short stacking energy: -91.863 Base-Backbone interact. energy: 0.670 local terms energy: -105.413255 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -26.889 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -351.379666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.379666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.379666 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.077 local terms energy: -121.149250 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -32.329 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -278.419828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.419828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.419828 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.916 local terms energy: -93.467534 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -134.044333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.044333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.044333 (E_RNA) where: Base-Base interactions energy: -52.213 where: short stacking energy: -32.680 Base-Backbone interact. energy: -0.451 local terms energy: -81.380190 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.882 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -113.973803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.973803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.973803 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.168 local terms energy: -69.231377 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -398.679060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.679060 (E_RNA) where: Base-Base interactions energy: -281.621 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.007 local terms energy: -117.051402 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.953 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -379.943838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.943838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.943838 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.068 local terms energy: -128.846593 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -27.315 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -385.634283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634283 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.068 local terms energy: -123.413985 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -36.114 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -368.818928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.818928 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.090 local terms energy: -122.409398 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -355.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.482301 (E_RNA) where: Base-Base interactions energy: -244.502 where: short stacking energy: -100.083 Base-Backbone interact. energy: -0.316 local terms energy: -110.663838 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -30.176 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -292.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.543245 (E_RNA) where: Base-Base interactions energy: -188.568 where: short stacking energy: -89.787 Base-Backbone interact. energy: 1.051 local terms energy: -105.025687 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -326.983455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.983455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983455 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -93.625 Base-Backbone interact. energy: 0.178 local terms energy: -110.156827 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -32.158 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -284.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032080 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.325 local terms energy: -86.301337 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -2.715 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -126.943794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.943794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.943794 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.330 local terms energy: -71.536240 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -114.591712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.591712 (E_RNA) where: Base-Base interactions energy: -35.089 where: short stacking energy: -33.164 Base-Backbone interact. energy: 0.846 local terms energy: -80.348877 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -397.888219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888219 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.006 local terms energy: -128.382093 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -386.169960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.169960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169960 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.135 local terms energy: -124.121097 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -30.919 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -376.294035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294035 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -113.930 Base-Backbone interact. energy: -1.169 local terms energy: -127.882481 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -364.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959410 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -96.580 Base-Backbone interact. energy: 1.304 local terms energy: -115.382667 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -28.763 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -379.555964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.555964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.555964 (E_RNA) where: Base-Base interactions energy: -258.910 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.496 local terms energy: -120.149444 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -341.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.731300 (E_RNA) where: Base-Base interactions energy: -228.846 where: short stacking energy: -104.566 Base-Backbone interact. energy: -0.063 local terms energy: -112.822335 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -309.038101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038101 (E_RNA) where: Base-Base interactions energy: -200.467 where: short stacking energy: -89.198 Base-Backbone interact. energy: 1.174 local terms energy: -109.745509 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -24.100 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -290.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094542 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.650 local terms energy: -102.226147 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -22.045 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -124.609942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.609942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.609942 (E_RNA) where: Base-Base interactions energy: -63.376 where: short stacking energy: -39.250 Base-Backbone interact. energy: -1.554 local terms energy: -59.679530 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -118.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.206042 (E_RNA) where: Base-Base interactions energy: -39.620 where: short stacking energy: -37.463 Base-Backbone interact. energy: 2.216 local terms energy: -80.802318 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -12.181 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -412.138381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.138381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138381 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.578 local terms energy: -141.461061 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -40.908 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -384.485965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.485965 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.750 local terms energy: -125.608591 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -384.160047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160047 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.395 local terms energy: -123.355791 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -377.816266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.816266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816266 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.006 local terms energy: -127.091510 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -32.333 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: 132 Temperature: 1.100000 Total energy: -358.299061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.299061 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.640 local terms energy: -107.928534 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -361.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100530 (E_RNA) where: Base-Base interactions energy: -253.422 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.072 local terms energy: -107.606400 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -33.739 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -334.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.097609 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -96.863 Base-Backbone interact. energy: 0.538 local terms energy: -101.336563 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -271.921820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.921820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.921820 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.029 local terms energy: -98.289269 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -18.673 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -116.076142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.076142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.076142 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -24.516 Base-Backbone interact. energy: 1.613 local terms energy: -76.799717 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.822683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.822683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.822683 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.956 local terms energy: -74.157920 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: 5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -408.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.470812 (E_RNA) where: Base-Base interactions energy: -275.499 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.021 local terms energy: -132.951089 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -389.082257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082257 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.331 local terms energy: -122.570858 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.433 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -376.030322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.030322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030322 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.192 local terms energy: -118.483827 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -31.405 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -355.774176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.774176 (E_RNA) where: Base-Base interactions energy: -241.241 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.044 local terms energy: -114.490002 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -28.204 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -372.556895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.556895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556895 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -99.100 Base-Backbone interact. energy: -0.965 local terms energy: -118.326838 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -326.483305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.483305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.483305 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.788 local terms energy: -99.587325 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -23.812 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -330.735628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735628 (E_RNA) where: Base-Base interactions energy: -226.023 where: short stacking energy: -100.386 Base-Backbone interact. energy: 0.104 local terms energy: -104.817087 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -251.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.772383 (E_RNA) where: Base-Base interactions energy: -162.599 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.354 local terms energy: -88.819466 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -123.421875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421875 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -26.049 Base-Backbone interact. energy: 0.270 local terms energy: -82.920687 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -121.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.741443 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.515 local terms energy: -67.903158 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -413.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.867268 (E_RNA) where: Base-Base interactions energy: -288.584 where: short stacking energy: -122.997 Base-Backbone interact. energy: 0.350 local terms energy: -125.633264 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -394.909378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.909378 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.017 local terms energy: -131.312473 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -39.506 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: 134 Temperature: 1.000000 Total energy: -384.514010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.514010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.514010 (E_RNA) where: Base-Base interactions energy: -266.309 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.184 local terms energy: -118.020658 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -32.326 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -368.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299571 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.235 local terms energy: -118.178759 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -366.741210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.741210 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.755 local terms energy: -116.835289 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.670 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: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -307.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.128137 (E_RNA) where: Base-Base interactions energy: -205.346 where: short stacking energy: -85.845 Base-Backbone interact. energy: -0.817 local terms energy: -100.964626 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -346.503129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.503129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.503129 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.392 local terms energy: -104.547979 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -265.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.241300 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -78.163 Base-Backbone interact. energy: 1.026 local terms energy: -96.302431 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -117.546910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.546910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.546910 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -36.369 Base-Backbone interact. energy: -0.287 local terms energy: -74.261002 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -114.720598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720598 (E_RNA) where: Base-Base interactions energy: -32.051 where: short stacking energy: -28.575 Base-Backbone interact. energy: 0.192 local terms energy: -82.861582 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -409.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.314323 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.804 local terms energy: -131.467947 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -385.814276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.814276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814276 (E_RNA) where: Base-Base interactions energy: -268.923 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.548 local terms energy: -116.343307 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -380.202195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202195 (E_RNA) where: Base-Base interactions energy: -249.515 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.225 local terms energy: -130.462460 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.255 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -346.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897015 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -97.653 Base-Backbone interact. energy: 0.483 local terms energy: -112.263409 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -368.447496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447496 (E_RNA) where: Base-Base interactions energy: -248.613 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.237 local terms energy: -119.597937 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -330.664344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664344 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -89.182 Base-Backbone interact. energy: 0.415 local terms energy: -102.332807 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -292.621570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.621570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.621570 (E_RNA) where: Base-Base interactions energy: -187.546 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.154 local terms energy: -104.921584 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -8.927 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -260.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.238852 (E_RNA) where: Base-Base interactions energy: -177.997 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.684 local terms energy: -81.557777 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -16.004 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -143.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676535 (E_RNA) where: Base-Base interactions energy: -74.901 where: short stacking energy: -44.612 Base-Backbone interact. energy: -0.507 local terms energy: -68.268682 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.127 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -111.065727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065727 (E_RNA) where: Base-Base interactions energy: -30.401 where: short stacking energy: -24.014 Base-Backbone interact. energy: -0.269 local terms energy: -80.395586 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -396.324839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.324839 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.568 local terms energy: -124.044892 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -401.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.662717 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.013 local terms energy: -126.027407 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -33.151 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -351.789514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789514 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.018 local terms energy: -111.109282 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -360.303291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303291 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.390 local terms energy: -114.197671 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -355.633376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.633376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633376 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.107 local terms energy: -111.255779 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -32.573 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -337.544810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544810 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -94.428 Base-Backbone interact. energy: 0.618 local terms energy: -102.208220 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -312.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165408 (E_RNA) where: Base-Base interactions energy: -209.270 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.178 local terms energy: -102.718129 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -281.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898440 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -86.091 Base-Backbone interact. energy: 0.230 local terms energy: -96.226142 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -125.659836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.659836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.659836 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -39.481 Base-Backbone interact. energy: -1.127 local terms energy: -77.295450 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -13.302 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -116.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.144075 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -32.871 Base-Backbone interact. energy: -1.141 local terms energy: -73.860114 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -12.741 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -402.228271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228271 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.231 local terms energy: -132.209519 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -37.191 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: 137 Temperature: 0.950000 Total energy: -399.537530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.537530 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.003 local terms energy: -129.692442 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.371 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -369.884949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884949 (E_RNA) where: Base-Base interactions energy: -260.931 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.011 local terms energy: -108.942871 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -363.640368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.640368 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.498 local terms energy: -116.230858 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -351.429116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.429116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.429116 (E_RNA) where: Base-Base interactions energy: -244.625 where: short stacking energy: -103.599 Base-Backbone interact. energy: 3.602 local terms energy: -110.406331 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -28.191 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -295.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.140695 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.027 local terms energy: -100.330492 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -335.585922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.585922 (E_RNA) where: Base-Base interactions energy: -218.850 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.079 local terms energy: -116.657195 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -28.732 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -268.455967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.455967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.455967 (E_RNA) where: Base-Base interactions energy: -158.237 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.165 local terms energy: -110.053495 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -127.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.633200 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.403 local terms energy: -56.530694 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -2.939 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -134.235218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.235218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.235218 (E_RNA) where: Base-Base interactions energy: -53.284 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.089 local terms energy: -80.862755 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -12.738 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -410.137833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.137833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.137833 (E_RNA) where: Base-Base interactions energy: -277.582 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.512 local terms energy: -132.043759 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -402.444216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.444216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444216 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.107 local terms energy: -137.073629 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -39.381 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -379.393507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.393507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.393507 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.253 local terms energy: -115.261911 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -360.680112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680112 (E_RNA) where: Base-Base interactions energy: -241.666 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.170 local terms energy: -118.843686 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -329.951365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.951365 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -96.592 Base-Backbone interact. energy: 0.557 local terms energy: -119.101011 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -349.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.674588 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -94.752 Base-Backbone interact. energy: 0.386 local terms energy: -111.065095 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -353.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.663450 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.739 local terms energy: -127.750144 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -284.543125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.543125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.543125 (E_RNA) where: Base-Base interactions energy: -176.125 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.036 local terms energy: -108.382152 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -120.918220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.918220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.918220 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.210 local terms energy: -77.381725 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -123.237922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.237922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.237922 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -34.833 Base-Backbone interact. energy: 1.207 local terms energy: -61.864247 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -411.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.192524 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -128.945 Base-Backbone interact. energy: 0.139 local terms energy: -129.481544 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -399.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964161 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.312 local terms energy: -131.848715 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -382.584156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584156 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.663 local terms energy: -119.896033 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -32.916 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -322.125074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125074 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.092 local terms energy: -113.012470 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -23.445 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -359.200527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.200527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.200527 (E_RNA) where: Base-Base interactions energy: -233.956 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.024 local terms energy: -125.220488 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -350.128439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.128439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128439 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.204 local terms energy: -117.734625 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -30.768 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -328.918310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.918310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.918310 (E_RNA) where: Base-Base interactions energy: -227.028 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.479 local terms energy: -101.411209 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -274.110008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.110008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.110008 (E_RNA) where: Base-Base interactions energy: -170.216 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.076 local terms energy: -103.817981 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -115.619679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.619679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.619679 (E_RNA) where: Base-Base interactions energy: -45.774 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.238 local terms energy: -69.607800 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -6.094 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -112.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.049253 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.657 local terms energy: -73.158543 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: 9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -405.883295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.883295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.883295 (E_RNA) where: Base-Base interactions energy: -280.604 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.006 local terms energy: -125.272860 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -36.998 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -397.898330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.898330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.898330 (E_RNA) where: Base-Base interactions energy: -269.678 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.397 local terms energy: -127.823423 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.876 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: 140 Temperature: 1.000000 Total energy: -363.974026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.974026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974026 (E_RNA) where: Base-Base interactions energy: -254.063 where: short stacking energy: -110.262 Base-Backbone interact. energy: -0.736 local terms energy: -109.174961 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -308.337500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.337500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.337500 (E_RNA) where: Base-Base interactions energy: -190.855 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.513 local terms energy: -116.970010 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -361.875299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.875299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.875299 (E_RNA) where: Base-Base interactions energy: -239.477 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.050 local terms energy: -122.348974 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -345.400604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.400604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400604 (E_RNA) where: Base-Base interactions energy: -233.276 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.448 local terms energy: -111.676251 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -255.883443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883443 (E_RNA) where: Base-Base interactions energy: -161.439 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.614 local terms energy: -93.831098 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -11.574 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -233.174903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.174903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.174903 (E_RNA) where: Base-Base interactions energy: -139.138 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.152 local terms energy: -93.884879 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -13.169 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -112.339592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.339592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.339592 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.136 local terms energy: -75.804770 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -132.345276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345276 (E_RNA) where: Base-Base interactions energy: -56.351 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.195 local terms energy: -75.799380 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -6.057 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -410.621723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.621723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621723 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.371 local terms energy: -134.113122 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.440 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: 141 Temperature: 0.950000 Total energy: -381.495195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.495195 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.018 local terms energy: -134.374157 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -390.224738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.224738 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -106.981 Base-Backbone interact. energy: 0.363 local terms energy: -127.491332 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.596 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -375.696347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696347 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.044 local terms energy: -115.290150 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -31.523 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -318.916874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.916874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.916874 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.585 local terms energy: -109.508742 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -362.090505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.090505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.090505 (E_RNA) where: Base-Base interactions energy: -243.622 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.796 local terms energy: -117.672648 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -266.386409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.386409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.386409 (E_RNA) where: Base-Base interactions energy: -180.304 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.398 local terms energy: -85.684891 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -213.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514869 (E_RNA) where: Base-Base interactions energy: -129.339 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.119 local terms energy: -84.056121 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -140.940979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.940979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.940979 (E_RNA) where: Base-Base interactions energy: -70.623 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.615 local terms energy: -69.703722 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -9.373 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -131.696669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.696669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.696669 (E_RNA) where: Base-Base interactions energy: -42.640 where: short stacking energy: -32.451 Base-Backbone interact. energy: -1.586 local terms energy: -87.470947 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -400.979858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.979858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979858 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.847 local terms energy: -119.322965 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -32.238 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -409.237443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.237443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.237443 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.031 local terms energy: -132.930099 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -389.102958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.102958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.102958 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.337 local terms energy: -123.497884 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -38.997 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -386.990616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.990616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.990616 (E_RNA) where: Base-Base interactions energy: -261.308 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.002 local terms energy: -125.680607 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -348.443872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443872 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.606 local terms energy: -106.995667 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -29.197 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -356.226914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.226914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.226914 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.001 local terms energy: -123.771204 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -268.772567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.772567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.772567 (E_RNA) where: Base-Base interactions energy: -169.476 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.043 local terms energy: -99.253719 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -222.034341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034341 (E_RNA) where: Base-Base interactions energy: -123.621 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.207 local terms energy: -98.206103 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -20.181 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -121.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.146483 (E_RNA) where: Base-Base interactions energy: -51.950 where: short stacking energy: -20.782 Base-Backbone interact. energy: -1.282 local terms energy: -67.914508 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: 9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -105.174499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.174499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.174499 (E_RNA) where: Base-Base interactions energy: -29.983 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.302 local terms energy: -74.890264 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -2.716 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -408.412838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.412838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.412838 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.455 local terms energy: -129.856049 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.883 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: 143 Temperature: 0.950000 Total energy: -399.851201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.851201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851201 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.438 local terms energy: -129.837593 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.417 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -386.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256931 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.004 local terms energy: -126.785733 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -379.642957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.642957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.642957 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -110.165 Base-Backbone interact. energy: 0.475 local terms energy: -123.107081 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -353.781060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.781060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.781060 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.420 local terms energy: -119.219205 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -341.014821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.014821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014821 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -87.206 Base-Backbone interact. energy: 0.135 local terms energy: -114.583580 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -283.149575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.149575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.149575 (E_RNA) where: Base-Base interactions energy: -183.493 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.530 local terms energy: -99.126099 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -19.558 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: 143 Temperature: 1.250000 Total energy: -251.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449820 (E_RNA) where: Base-Base interactions energy: -148.232 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.210 local terms energy: -103.007498 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -21.548 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: 143 Temperature: 1.300000 Total energy: -126.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.108935 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.488 local terms energy: -60.886282 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -113.590499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.590499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.590499 (E_RNA) where: Base-Base interactions energy: -45.029 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.536 local terms energy: -68.025922 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -401.686405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.686405 (E_RNA) where: Base-Base interactions energy: -276.563 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.187 local terms energy: -124.937041 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -29.926 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -403.868287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.868287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.868287 (E_RNA) where: Base-Base interactions energy: -269.157 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.294 local terms energy: -134.417804 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -38.196 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -383.661690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661690 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.112 local terms energy: -117.944294 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -391.865159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865159 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -110.260 Base-Backbone interact. energy: 1.348 local terms energy: -134.509397 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.453 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -345.302469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302469 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.829 local terms energy: -118.805602 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -315.464588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.464588 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.118 local terms energy: -115.873262 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -236.592385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.592385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.592385 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -65.517 Base-Backbone interact. energy: -0.147 local terms energy: -96.929784 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -294.370993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.370993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.370993 (E_RNA) where: Base-Base interactions energy: -188.869 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.096 local terms energy: -105.406060 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -127.384753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.384753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.384753 (E_RNA) where: Base-Base interactions energy: -57.401 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.867 local terms energy: -69.116609 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -105.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.521726 (E_RNA) where: Base-Base interactions energy: -29.076 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.252 local terms energy: -76.193524 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -8.541 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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -410.155375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.155375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.155375 (E_RNA) where: Base-Base interactions energy: -276.673 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.022 local terms energy: -133.460662 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -34.742 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -396.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737123 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.148 local terms energy: -123.187360 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -367.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507904 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -105.360 Base-Backbone interact. energy: -1.333 local terms energy: -126.972995 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -347.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129470 (E_RNA) where: Base-Base interactions energy: -238.108 where: short stacking energy: -88.221 Base-Backbone interact. energy: 0.851 local terms energy: -109.872430 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -377.742063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.742063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.742063 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.004 local terms energy: -128.497165 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -315.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.429489 (E_RNA) where: Base-Base interactions energy: -210.667 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.140 local terms energy: -104.622021 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -223.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905572 (E_RNA) where: Base-Base interactions energy: -134.187 where: short stacking energy: -61.978 Base-Backbone interact. energy: 0.040 local terms energy: -89.758113 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -271.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.718003 (E_RNA) where: Base-Base interactions energy: -167.841 where: short stacking energy: -72.676 Base-Backbone interact. energy: 0.927 local terms energy: -104.803747 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -131.736183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.736183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736183 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -29.802 Base-Backbone interact. energy: -1.248 local terms energy: -73.551409 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -118.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027932 (E_RNA) where: Base-Base interactions energy: -51.594 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.444 local terms energy: -65.990132 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -400.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372076 (E_RNA) where: Base-Base interactions energy: -270.070 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.024 local terms energy: -130.277723 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -388.772362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772362 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -115.016 Base-Backbone interact. energy: 1.396 local terms energy: -124.608343 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -368.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.696856 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.123 local terms energy: -121.118336 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -343.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.462341 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.752 local terms energy: -112.973021 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -371.330573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.330573 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.008 local terms energy: -114.412285 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -321.412561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.412561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.412561 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -93.528 Base-Backbone interact. energy: 0.564 local terms energy: -108.052349 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -28.242 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -298.495404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.495404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.495404 (E_RNA) where: Base-Base interactions energy: -192.793 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.279 local terms energy: -105.423048 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -204.947522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.947522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.947522 (E_RNA) where: Base-Base interactions energy: -101.574 where: short stacking energy: -44.025 Base-Backbone interact. energy: -1.451 local terms energy: -101.921826 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -11.807 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -132.932437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.932437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.932437 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -35.614 Base-Backbone interact. energy: -1.018 local terms energy: -75.374555 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.595 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -132.149287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.149287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.149287 (E_RNA) where: Base-Base interactions energy: -65.575 where: short stacking energy: -39.954 Base-Backbone interact. energy: -1.455 local terms energy: -65.119708 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.584 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -397.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490047 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.010 local terms energy: -123.476113 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -33.995 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: 147 Temperature: 0.950000 Total energy: -372.409814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.409814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409814 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.232 local terms energy: -123.371627 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -30.410 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: 147 Temperature: 1.000000 Total energy: -390.055760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055760 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.234 local terms energy: -121.315647 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -380.734779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.734779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.734779 (E_RNA) where: Base-Base interactions energy: -258.355 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.010 local terms energy: -122.369567 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -338.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486541 (E_RNA) where: Base-Base interactions energy: -233.280 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.151 local terms energy: -105.055756 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -319.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.181937 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -94.905 Base-Backbone interact. energy: -1.599 local terms energy: -99.907304 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -294.228041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.228041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.228041 (E_RNA) where: Base-Base interactions energy: -187.512 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.781 local terms energy: -105.935540 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -23.080 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -193.220176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.220176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.220176 (E_RNA) where: Base-Base interactions energy: -100.398 where: short stacking energy: -48.010 Base-Backbone interact. energy: 0.676 local terms energy: -93.498380 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -176.652530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.652530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.652530 (E_RNA) where: Base-Base interactions energy: -114.065 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.852 local terms energy: -61.735849 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.159 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: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -116.366795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.366795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.366795 (E_RNA) where: Base-Base interactions energy: -48.828 where: short stacking energy: -32.806 Base-Backbone interact. energy: 0.035 local terms energy: -67.573819 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -403.988364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.988364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.988364 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.008 local terms energy: -124.369866 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -36.005 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -367.004263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.004263 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.220 local terms energy: -121.884891 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -391.991331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.991331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991331 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.005 local terms energy: -127.598424 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -34.300 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: 148 Temperature: 1.050000 Total energy: -376.026598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026598 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.677 local terms energy: -122.257427 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -358.949016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.949016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.949016 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.841 local terms energy: -106.598070 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -33.512 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -291.982980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.982980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.982980 (E_RNA) where: Base-Base interactions energy: -180.935 where: short stacking energy: -78.610 Base-Backbone interact. energy: -1.195 local terms energy: -109.853408 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -288.637862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.637862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.637862 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.685 local terms energy: -101.786419 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -215.645361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.645361 (E_RNA) where: Base-Base interactions energy: -132.941 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.163 local terms energy: -82.542028 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -136.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.354858 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.139 local terms energy: -76.071360 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -11.829 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -121.906176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.906176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.906176 (E_RNA) where: Base-Base interactions energy: -51.374 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.565 local terms energy: -69.966886 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -5.014 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -395.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449216 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.286 local terms energy: -131.245385 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -391.290003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290003 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -108.800 Base-Backbone interact. energy: -0.337 local terms energy: -129.272934 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -364.869357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.869357 (E_RNA) where: Base-Base interactions energy: -240.020 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.032 local terms energy: -124.817298 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -385.967921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.967921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967921 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.569 local terms energy: -128.493908 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -361.581718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.581718 (E_RNA) where: Base-Base interactions energy: -251.490 where: short stacking energy: -100.437 Base-Backbone interact. energy: 0.134 local terms energy: -110.226648 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -298.295005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.295005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295005 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.017 local terms energy: -95.711881 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -10.538 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -290.902952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.902952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902952 (E_RNA) where: Base-Base interactions energy: -186.063 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.846 local terms energy: -103.994332 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -15.612 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: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -144.522203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.522203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.522203 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.526 local terms energy: -78.916070 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -145.634051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.634051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.634051 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.450 local terms energy: -80.714963 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.895 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -119.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.428371 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -25.049 Base-Backbone interact. energy: -0.324 local terms energy: -83.364227 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: 3.116 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -410.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.086052 (E_RNA) where: Base-Base interactions energy: -270.172 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.577 local terms energy: -139.336914 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.266 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -380.868972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868972 (E_RNA) where: Base-Base interactions energy: -255.676 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.708 local terms energy: -124.485404 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -34.055 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -376.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618509 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.112 local terms energy: -114.225414 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -353.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347364 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.264 local terms energy: -114.671777 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -30.333 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -302.818805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.818805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.818805 (E_RNA) where: Base-Base interactions energy: -200.180 where: short stacking energy: -79.494 Base-Backbone interact. energy: -1.000 local terms energy: -101.639314 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -359.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143658 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -99.712 Base-Backbone interact. energy: 1.170 local terms energy: -109.846964 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -27.585 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -289.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.078082 (E_RNA) where: Base-Base interactions energy: -183.206 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.075 local terms energy: -105.796772 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -26.644 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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -130.569664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.569664 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.381 local terms energy: -75.258634 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -8.706 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -120.594693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.594693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.594693 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.419 local terms energy: -74.657984 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -113.706055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.706055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.706055 (E_RNA) where: Base-Base interactions energy: -47.688 where: short stacking energy: -42.229 Base-Backbone interact. energy: 0.241 local terms energy: -66.258354 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -404.315340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.315340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.315340 (E_RNA) where: Base-Base interactions energy: -267.221 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.001 local terms energy: -137.094038 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -390.151742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.151742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.151742 (E_RNA) where: Base-Base interactions energy: -275.479 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.323 local terms energy: -114.350006 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -369.595824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595824 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.378 local terms energy: -115.369990 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -313.259025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.259025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.259025 (E_RNA) where: Base-Base interactions energy: -202.812 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.753 local terms energy: -109.694627 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -339.818976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.818976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818976 (E_RNA) where: Base-Base interactions energy: -225.511 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.209 local terms energy: -114.099742 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -30.198 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -355.526178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.526178 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.144 local terms energy: -115.296844 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -27.416 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -283.063631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.063631 (E_RNA) where: Base-Base interactions energy: -176.446 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.115 local terms energy: -106.502939 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.640 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -133.727478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.727478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.727478 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.322 local terms energy: -81.936437 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -7.660 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -117.585255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.585255 (E_RNA) where: Base-Base interactions energy: -49.188 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.196 local terms energy: -68.200977 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 0.282 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -132.781902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.781902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.781902 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.312 local terms energy: -67.968553 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -401.726561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.726561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.726561 (E_RNA) where: Base-Base interactions energy: -274.105 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.096 local terms energy: -127.525611 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -396.302095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.302095 (E_RNA) where: Base-Base interactions energy: -269.270 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.044 local terms energy: -126.987920 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -33.219 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -388.504407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.504407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.504407 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.453 local terms energy: -125.635190 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -37.801 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -307.097413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.097413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.097413 (E_RNA) where: Base-Base interactions energy: -189.606 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.276 local terms energy: -117.215033 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -361.687218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687218 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -96.419 Base-Backbone interact. energy: 0.419 local terms energy: -114.266821 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -329.707245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.707245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.707245 (E_RNA) where: Base-Base interactions energy: -229.424 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.470 local terms energy: -99.813257 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -285.758492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758492 (E_RNA) where: Base-Base interactions energy: -178.663 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.078 local terms energy: -107.017310 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -143.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363182 (E_RNA) where: Base-Base interactions energy: -69.902 where: short stacking energy: -37.213 Base-Backbone interact. energy: -1.120 local terms energy: -72.341228 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -14.769 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -133.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.719519 (E_RNA) where: Base-Base interactions energy: -59.957 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.068 local terms energy: -73.694560 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -116.365138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.365138 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.452 local terms energy: -84.353537 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -20.145 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -409.199931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.199931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.199931 (E_RNA) where: Base-Base interactions energy: -279.317 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.390 local terms energy: -129.493246 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -404.187181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.187181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.187181 (E_RNA) where: Base-Base interactions energy: -267.544 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.057 local terms energy: -136.586513 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -389.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777607 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.042 local terms energy: -121.378819 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -371.126001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.126001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.126001 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.849 local terms energy: -119.857367 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -32.109 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -307.387274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.387274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.387274 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -98.749 Base-Backbone interact. energy: 0.146 local terms energy: -112.608102 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -302.680933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.680933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.680933 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.228 local terms energy: -102.223551 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -301.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.734152 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -84.314 Base-Backbone interact. energy: -0.192 local terms energy: -97.771567 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -129.585053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.585053 (E_RNA) where: Base-Base interactions energy: -60.468 where: short stacking energy: -35.933 Base-Backbone interact. energy: 1.246 local terms energy: -70.362356 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 2.072 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -122.802117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.802117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.802117 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -47.191 Base-Backbone interact. energy: -0.600 local terms energy: -75.010686 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.901805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.901805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.901805 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.586 local terms energy: -66.144702 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: 4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -398.149507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.149507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.149507 (E_RNA) where: Base-Base interactions energy: -266.880 where: short stacking energy: -123.371 Base-Backbone interact. energy: -0.020 local terms energy: -131.248917 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -400.316536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316536 (E_RNA) where: Base-Base interactions energy: -272.538 where: short stacking energy: -108.816 Base-Backbone interact. energy: 0.245 local terms energy: -128.024178 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -36.198 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: 154 Temperature: 1.000000 Total energy: -376.774811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774811 (E_RNA) where: Base-Base interactions energy: -253.717 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.020 local terms energy: -123.037318 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.467 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -379.138074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.138074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138074 (E_RNA) where: Base-Base interactions energy: -264.613 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.121 local terms energy: -114.403910 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -32.788 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -341.363919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.363919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.363919 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -90.369 Base-Backbone interact. energy: 1.255 local terms energy: -103.892343 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -30.081 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -294.246629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.246629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.246629 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.054 local terms energy: -114.195204 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.249 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -297.077086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.077086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.077086 (E_RNA) where: Base-Base interactions energy: -183.100 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.459 local terms energy: -113.518834 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -147.874507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.874507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.874507 (E_RNA) where: Base-Base interactions energy: -67.485 where: short stacking energy: -42.173 Base-Backbone interact. energy: 3.831 local terms energy: -84.221072 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -132.976211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.976211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.976211 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.981 local terms energy: -78.079858 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -9.819 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -118.200887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.200887 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -37.001 Base-Backbone interact. energy: 0.058 local terms energy: -79.345954 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -391.554391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554391 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.010 local terms energy: -124.918763 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -378.610787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.610787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.610787 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.636 local terms energy: -119.259328 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -28.281 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -373.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710599 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.596 local terms energy: -116.340004 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -27.595 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -382.825001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.825001 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.546 local terms energy: -122.566719 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -360.738141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.738141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.738141 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -103.890 Base-Backbone interact. energy: 0.504 local terms energy: -108.948078 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -284.027471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.027471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.027471 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -86.711 Base-Backbone interact. energy: 0.343 local terms energy: -91.367608 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -295.947085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.947085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.947085 (E_RNA) where: Base-Base interactions energy: -194.219 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.011 local terms energy: -101.717136 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -123.849728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.849728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849728 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -34.507 Base-Backbone interact. energy: -0.111 local terms energy: -73.198303 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.606 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: 155 Temperature: 1.300000 Total energy: -121.603908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.603908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603908 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -38.860 Base-Backbone interact. energy: 0.855 local terms energy: -78.335851 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -111.653797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653797 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.196 local terms energy: -70.314817 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -8.011 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -398.969751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.969751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.969751 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.083 local terms energy: -127.691701 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -393.444335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444335 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.115 local terms energy: -127.245737 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -35.212 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -399.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557539 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.048 local terms energy: -126.530421 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -36.380 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -365.871339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.871339 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.194 local terms energy: -125.763581 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.837 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -369.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210895 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.179 local terms energy: -120.528636 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -285.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.986765 (E_RNA) where: Base-Base interactions energy: -186.215 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.110 local terms energy: -99.662174 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -17.407 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -300.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.687065 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -81.427 Base-Backbone interact. energy: -0.768 local terms energy: -106.838543 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -124.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.655092 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.288 local terms energy: -76.998725 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -126.740321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.740321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.740321 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.160 local terms energy: -78.365520 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -122.757570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.757570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.757570 (E_RNA) where: Base-Base interactions energy: -42.783 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.224 local terms energy: -79.750894 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -395.161051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.161051 (E_RNA) where: Base-Base interactions energy: -271.052 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.319 local terms energy: -123.789555 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -398.419247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.419247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.419247 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -120.137 Base-Backbone interact. energy: 1.334 local terms energy: -128.435442 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -380.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.762162 (E_RNA) where: Base-Base interactions energy: -261.684 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.832 local terms energy: -118.245889 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -353.703933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703933 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.103 local terms energy: -113.753404 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -32.122 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -338.230637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.230637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.230637 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.450 local terms energy: -114.175220 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -285.178957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.178957 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.571 local terms energy: -108.608660 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -277.919179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.919179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.919179 (E_RNA) where: Base-Base interactions energy: -184.673 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.233 local terms energy: -93.013128 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -131.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.898026 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.652 local terms energy: -64.910342 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -116.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.588099 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -44.505 Base-Backbone interact. energy: 0.222 local terms energy: -67.057401 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -15.161 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -120.719500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719500 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.273 local terms energy: -74.406176 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -6.376 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -394.849421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.849421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849421 (E_RNA) where: Base-Base interactions energy: -268.941 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.522 local terms energy: -125.386094 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.791 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -381.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374534 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.564 local terms energy: -119.482657 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -32.307 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -377.251080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.251080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251080 (E_RNA) where: Base-Base interactions energy: -258.023 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.690 local terms energy: -118.537883 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.542 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: 158 Temperature: 1.050000 Total energy: -381.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233189 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.067 local terms energy: -124.733633 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.891 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -344.085055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.085055 (E_RNA) where: Base-Base interactions energy: -236.240 where: short stacking energy: -94.126 Base-Backbone interact. energy: -1.198 local terms energy: -106.647020 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -290.545125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.545125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.545125 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.099 local terms energy: -94.919337 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -18.789 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -302.051139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.051139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.051139 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -82.848 Base-Backbone interact. energy: -1.681 local terms energy: -108.918532 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.032 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -155.945019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.945019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.945019 (E_RNA) where: Base-Base interactions energy: -57.448 where: short stacking energy: -47.175 Base-Backbone interact. energy: 0.100 local terms energy: -98.597100 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -9.126 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -115.576920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.576920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.576920 (E_RNA) where: Base-Base interactions energy: -24.869 where: short stacking energy: -24.869 Base-Backbone interact. energy: -0.213 local terms energy: -90.495511 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -113.919119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919119 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.529 local terms energy: -69.260710 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.354 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -403.407859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.407859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.407859 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.064 local terms energy: -125.954291 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.941 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -387.872719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.872719 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.311 local terms energy: -116.435139 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -380.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061783 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -113.363 Base-Backbone interact. energy: -1.221 local terms energy: -120.882987 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -360.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.666407 (E_RNA) where: Base-Base interactions energy: -250.774 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.097 local terms energy: -109.794995 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -323.931020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931020 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -99.768 Base-Backbone interact. energy: -1.134 local terms energy: -99.348210 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -25.105 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -296.283648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.283648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.283648 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.185 local terms energy: -108.009209 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -9.133 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -295.272911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.272911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272911 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.357 local terms energy: -96.666768 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -130.470449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.470449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.470449 (E_RNA) where: Base-Base interactions energy: -58.652 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.497 local terms energy: -71.321549 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -14.527 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -135.518978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.518978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.518978 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.175 local terms energy: -86.079483 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -115.346139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.346139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.346139 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -25.521 Base-Backbone interact. energy: -0.913 local terms energy: -83.189345 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -6.919 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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317257 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.275 local terms energy: -118.921368 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -396.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502591 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.667 local terms energy: -126.488377 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -387.092859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.092859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.092859 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -103.924 Base-Backbone interact. energy: 1.727 local terms energy: -130.244668 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -37.056 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -355.184380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.184380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184380 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.127 local terms energy: -103.422207 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -32.534 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -336.817504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817504 (E_RNA) where: Base-Base interactions energy: -229.457 where: short stacking energy: -93.426 Base-Backbone interact. energy: -0.217 local terms energy: -107.143247 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -299.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220057 (E_RNA) where: Base-Base interactions energy: -206.293 where: short stacking energy: -93.888 Base-Backbone interact. energy: 2.884 local terms energy: -95.812012 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -302.423726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.423726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.423726 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -83.222 Base-Backbone interact. energy: 2.060 local terms energy: -95.989074 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -125.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399555 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -38.108 Base-Backbone interact. energy: 0.211 local terms energy: -71.187383 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -122.994457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.994457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.994457 (E_RNA) where: Base-Base interactions energy: -52.854 where: short stacking energy: -36.424 Base-Backbone interact. energy: -0.583 local terms energy: -69.557806 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: 9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -122.513901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.513901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.513901 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -39.298 Base-Backbone interact. energy: -1.125 local terms energy: -80.705598 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -399.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.741293 (E_RNA) where: Base-Base interactions energy: -273.617 where: short stacking energy: -115.448 Base-Backbone interact. energy: -1.294 local terms energy: -124.830226 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -32.267 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -398.416295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.416295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.416295 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -124.976 Base-Backbone interact. energy: 0.520 local terms energy: -121.196596 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -374.098390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.098390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.098390 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.269 local terms energy: -118.483813 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -380.068924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068924 (E_RNA) where: Base-Base interactions energy: -262.355 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.021 local terms energy: -117.692440 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -341.022644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.022644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.022644 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.547 local terms energy: -109.187153 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -322.710609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.710609 (E_RNA) where: Base-Base interactions energy: -215.603 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.074 local terms energy: -107.033169 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -23.853 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -260.476732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.476732 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.652 local terms energy: -88.439850 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.759 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -141.845910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.845910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.845910 (E_RNA) where: Base-Base interactions energy: -70.629 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.797 local terms energy: -70.420410 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -130.300888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.300888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.300888 (E_RNA) where: Base-Base interactions energy: -57.445 where: short stacking energy: -50.333 Base-Backbone interact. energy: 0.270 local terms energy: -73.125341 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: 1.270 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: 161 Temperature: 1.350000 Total energy: -123.156624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.156624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.156624 (E_RNA) where: Base-Base interactions energy: -53.001 where: short stacking energy: -30.148 Base-Backbone interact. energy: 0.272 local terms energy: -70.427869 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -405.396109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.396109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.396109 (E_RNA) where: Base-Base interactions energy: -273.377 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.834 local terms energy: -131.185145 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.083 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -393.085151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.085151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085151 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.007 local terms energy: -123.136659 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -383.987425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.987425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.987425 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -109.551 Base-Backbone interact. energy: 0.574 local terms energy: -116.632327 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -363.814833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814833 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -110.935 Base-Backbone interact. energy: 0.643 local terms energy: -130.473870 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -344.171516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171516 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.327 local terms energy: -118.199531 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -322.857136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.857136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857136 (E_RNA) where: Base-Base interactions energy: -218.336 where: short stacking energy: -93.940 Base-Backbone interact. energy: -1.013 local terms energy: -103.507791 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -27.671 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: 162 Temperature: 1.200000 Total energy: -247.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.973884 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.867 local terms energy: -97.021089 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -125.162489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.162489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.162489 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -38.963 Base-Backbone interact. energy: 0.230 local terms energy: -84.054268 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -123.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.522460 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -37.973 Base-Backbone interact. energy: -1.613 local terms energy: -78.368483 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.046 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -111.498808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.498808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.498808 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.432 local terms energy: -73.077799 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: 2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -410.418267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.418267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.418267 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.679 local terms energy: -137.861881 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -393.149943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.149943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149943 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.214 local terms energy: -118.441012 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -383.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.009003 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.378 local terms energy: -126.950012 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.608 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -381.445034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.445034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445034 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.016 local terms energy: -126.530555 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -357.805723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.805723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.805723 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.412 local terms energy: -118.292986 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -24.015 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -352.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.469571 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -104.569 Base-Backbone interact. energy: 1.307 local terms energy: -108.646804 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -280.469578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.469578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.469578 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -86.691 Base-Backbone interact. energy: 2.308 local terms energy: -106.659386 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -126.048525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.048525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.048525 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.495 local terms energy: -77.686462 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -123.843033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.843033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.843033 (E_RNA) where: Base-Base interactions energy: -56.569 where: short stacking energy: -43.499 Base-Backbone interact. energy: -0.632 local terms energy: -66.641528 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -0.071 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -105.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.102069 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.659 local terms energy: -67.738036 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: 5.939 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -407.601496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.601496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.601496 (E_RNA) where: Base-Base interactions energy: -274.580 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.089 local terms energy: -132.931892 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.746 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -385.880969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880969 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.939 local terms energy: -118.813718 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.438 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -395.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.300072 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.181 local terms energy: -126.272822 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -39.649 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -351.558624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558624 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.180 local terms energy: -106.875844 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -331.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.450016 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.281 local terms energy: -108.933386 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -329.049045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.049045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.049045 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -95.296 Base-Backbone interact. energy: 0.457 local terms energy: -113.674168 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.356 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -300.038919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.038919 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -86.075 Base-Backbone interact. energy: 0.762 local terms energy: -99.670388 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -130.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959104 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -43.470 Base-Backbone interact. energy: 1.533 local terms energy: -83.846472 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -120.338282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.338282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.338282 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -37.261 Base-Backbone interact. energy: -0.134 local terms energy: -80.795251 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -117.192220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.192220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.192220 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.331 local terms energy: -56.240630 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -415.214800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214800 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -112.706 Base-Backbone interact. energy: 0.505 local terms energy: -132.131673 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -35.434 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -390.674111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.674111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.674111 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.002 local terms energy: -131.690237 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -373.668423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.668423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.668423 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.641 local terms energy: -115.450328 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -338.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661189 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.742 local terms energy: -115.788647 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -377.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240014 (E_RNA) where: Base-Base interactions energy: -252.234 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.188 local terms energy: -124.817773 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.056 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -304.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580588 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.434 local terms energy: -113.019302 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -327.089088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.089088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.089088 (E_RNA) where: Base-Base interactions energy: -216.190 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.102 local terms energy: -110.797376 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -26.601 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: 165 Temperature: 1.250000 Total energy: -121.836033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836033 (E_RNA) where: Base-Base interactions energy: -45.996 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.338 local terms energy: -75.501806 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -6.210 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -150.870341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.870341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.870341 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -37.886 Base-Backbone interact. energy: 0.066 local terms energy: -91.251959 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -4.288 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -117.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.918298 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -39.446 Base-Backbone interact. energy: 0.341 local terms energy: -78.813475 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -407.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.089674 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -125.753 Base-Backbone interact. energy: -0.403 local terms energy: -129.265522 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -389.618131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.618131 (E_RNA) where: Base-Base interactions energy: -259.537 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.646 local terms energy: -129.434716 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.820 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -384.692553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.692553 (E_RNA) where: Base-Base interactions energy: -259.637 where: short stacking energy: -102.435 Base-Backbone interact. energy: 1.038 local terms energy: -126.093045 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -362.908152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.908152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908152 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.033 local terms energy: -119.907352 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -364.184442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.184442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.184442 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -105.811 Base-Backbone interact. energy: 0.895 local terms energy: -119.274980 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.544 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -304.487747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.487747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.487747 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.188 local terms energy: -103.971807 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -294.160053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.160053 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.144 local terms energy: -104.217604 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -129.343460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.343460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.343460 (E_RNA) where: Base-Base interactions energy: -57.506 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.150 local terms energy: -71.687090 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.112 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -120.866666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.866666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.866666 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.375 local terms energy: -78.600463 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -111.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.742442 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -22.591 Base-Backbone interact. energy: -0.019 local terms energy: -78.666013 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -407.526420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.526420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.526420 (E_RNA) where: Base-Base interactions energy: -275.033 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.810 local terms energy: -131.683886 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -391.665144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.665144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665144 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.075 local terms energy: -126.460369 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -373.190490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.190490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.190490 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.556 local terms energy: -123.159054 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -378.052901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.052901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052901 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.304 local terms energy: -125.088450 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -343.738811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738811 (E_RNA) where: Base-Base interactions energy: -222.133 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.492 local terms energy: -121.114000 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -328.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840312 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.387 local terms energy: -105.008526 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -314.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077701 (E_RNA) where: Base-Base interactions energy: -215.975 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.317 local terms energy: -97.785367 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -123.494372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.494372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.494372 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.342 local terms energy: -75.999454 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -127.790163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.790163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.790163 (E_RNA) where: Base-Base interactions energy: -56.458 where: short stacking energy: -40.157 Base-Backbone interact. energy: 0.487 local terms energy: -71.818308 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.232 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -118.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.485233 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -33.939 Base-Backbone interact. energy: -0.177 local terms energy: -81.481628 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -4.804 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -405.096408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.096408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096408 (E_RNA) where: Base-Base interactions energy: -276.563 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.018 local terms energy: -128.515047 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -35.234 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -398.415440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415440 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.098 local terms energy: -118.140824 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -363.930633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.930633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.930633 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.318 local terms energy: -124.304044 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -359.012030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.012030 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.103 local terms energy: -112.400153 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -28.204 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: 168 Temperature: 1.100000 Total energy: -360.966968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966968 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.035 local terms energy: -120.367904 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -322.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.980657 (E_RNA) where: Base-Base interactions energy: -218.649 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.288 local terms energy: -104.043637 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -23.094 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -314.098846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.098846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.098846 (E_RNA) where: Base-Base interactions energy: -215.026 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.400 local terms energy: -98.672631 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -124.746864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.746864 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -34.021 Base-Backbone interact. energy: -0.230 local terms energy: -76.001045 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -123.188207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.188207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.188207 (E_RNA) where: Base-Base interactions energy: -38.144 where: short stacking energy: -34.612 Base-Backbone interact. energy: -0.353 local terms energy: -84.691670 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.614142 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -37.777 Base-Backbone interact. energy: -1.278 local terms energy: -80.088349 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -408.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844021 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.663 local terms energy: -127.359379 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -395.585980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.585980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.585980 (E_RNA) where: Base-Base interactions energy: -269.659 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.470 local terms energy: -125.456333 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -373.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.693258 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.418 local terms energy: -113.789331 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -349.039225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.039225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.039225 (E_RNA) where: Base-Base interactions energy: -227.885 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.418 local terms energy: -120.735943 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -25.606 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -360.930343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.930343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930343 (E_RNA) where: Base-Base interactions energy: -245.608 where: short stacking energy: -95.914 Base-Backbone interact. energy: -1.025 local terms energy: -114.297251 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -340.065351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.065351 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -97.443 Base-Backbone interact. energy: 0.752 local terms energy: -114.314806 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -312.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.499493 (E_RNA) where: Base-Base interactions energy: -208.906 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.086 local terms energy: -103.507848 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -120.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.461309 (E_RNA) where: Base-Base interactions energy: -45.009 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.344 local terms energy: -75.107471 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -123.788909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.788909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.788909 (E_RNA) where: Base-Base interactions energy: -49.004 where: short stacking energy: -25.065 Base-Backbone interact. energy: -1.279 local terms energy: -73.506453 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -14.560 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: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -116.652833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.652833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.652833 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.892 local terms energy: -75.271989 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -409.900855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.900855 (E_RNA) where: Base-Base interactions energy: -274.540 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.403 local terms energy: -134.958293 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -387.625167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.625167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625167 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.222 local terms energy: -129.036634 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -33.319 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -399.825540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.825540 (E_RNA) where: Base-Base interactions energy: -278.291 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.259 local terms energy: -121.274968 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -356.857619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.857619 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.590 local terms energy: -105.829405 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -32.909 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -342.783561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.783561 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -91.494 Base-Backbone interact. energy: -0.895 local terms energy: -108.835003 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -340.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.786751 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.114 local terms energy: -111.822741 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -298.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398586 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -86.551 Base-Backbone interact. energy: -0.327 local terms energy: -93.575556 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -149.919867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919867 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -52.046 Base-Backbone interact. energy: -0.070 local terms energy: -95.008856 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -20.943 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.627026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.627026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.627026 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -39.722 Base-Backbone interact. energy: 0.421 local terms energy: -77.204003 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -126.122756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.122756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.122756 (E_RNA) where: Base-Base interactions energy: -62.038 where: short stacking energy: -29.622 Base-Backbone interact. energy: -0.520 local terms energy: -63.565198 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -401.988496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988496 (E_RNA) where: Base-Base interactions energy: -268.052 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.511 local terms energy: -133.426109 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -34.646 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -389.797301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797301 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -107.078 Base-Backbone interact. energy: -1.258 local terms energy: -114.311258 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -394.757445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757445 (E_RNA) where: Base-Base interactions energy: -262.026 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.150 local terms energy: -132.580793 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -365.144672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.144672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144672 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -111.145 Base-Backbone interact. energy: -1.405 local terms energy: -113.197813 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -328.363980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.363980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.363980 (E_RNA) where: Base-Base interactions energy: -217.466 where: short stacking energy: -86.527 Base-Backbone interact. energy: -1.489 local terms energy: -109.408699 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.440 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -341.364411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364411 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.037 local terms energy: -108.351913 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -309.361770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361770 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.622 local terms energy: -95.262841 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -125.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.557665 (E_RNA) where: Base-Base interactions energy: -49.720 where: short stacking energy: -36.688 Base-Backbone interact. energy: -0.623 local terms energy: -75.214473 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -130.991188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.991188 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.935 local terms energy: -86.650385 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.459813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.459813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.459813 (E_RNA) where: Base-Base interactions energy: -37.798 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.341 local terms energy: -81.320838 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -398.718978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.718978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718978 (E_RNA) where: Base-Base interactions energy: -279.169 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.007 local terms energy: -119.543756 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -35.374 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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -396.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289117 (E_RNA) where: Base-Base interactions energy: -267.349 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.103 local terms energy: -128.836646 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -36.310 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -385.760734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.760734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.760734 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -114.579 Base-Backbone interact. energy: -0.003 local terms energy: -127.687007 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.608 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -359.715311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.715311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715311 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.566 local terms energy: -121.920648 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -345.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.781275 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.802 local terms energy: -113.006474 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -316.365798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.365798 (E_RNA) where: Base-Base interactions energy: -198.547 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.895 local terms energy: -116.923556 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -294.292902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.292902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.292902 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.367 local terms energy: -94.456662 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -129.035925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.035925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.035925 (E_RNA) where: Base-Base interactions energy: -50.250 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.316 local terms energy: -78.470023 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -115.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.865869 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.735 local terms energy: -67.417853 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.099322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.099322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.099322 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -32.310 Base-Backbone interact. energy: -0.259 local terms energy: -66.793057 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -13.214 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -411.295482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.295482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.295482 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -117.137 Base-Backbone interact. energy: -0.232 local terms energy: -125.889776 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -398.566191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.566191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.566191 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -115.025 Base-Backbone interact. energy: 0.318 local terms energy: -126.511194 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -388.730448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.730448 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.007 local terms energy: -118.654334 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -392.750553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.750553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.750553 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.010 local terms energy: -126.258678 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.268 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: 173 Temperature: 1.100000 Total energy: -351.920683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920683 (E_RNA) where: Base-Base interactions energy: -229.337 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.054 local terms energy: -122.529821 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -319.926859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.926859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.926859 (E_RNA) where: Base-Base interactions energy: -202.270 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.205 local terms energy: -117.451018 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -32.156 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -319.771624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.771624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.771624 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.104 local terms energy: -96.280452 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -22.898 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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -129.580285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580285 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.321 local terms energy: -85.711938 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.587 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: 173 Temperature: 1.300000 Total energy: -120.005092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.005092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.005092 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.311 local terms energy: -66.061844 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -7.781 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: 173 Temperature: 1.350000 Total energy: -125.372421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.372421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.372421 (E_RNA) where: Base-Base interactions energy: -54.710 where: short stacking energy: -26.361 Base-Backbone interact. energy: 2.049 local terms energy: -72.711540 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -412.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.787812 (E_RNA) where: Base-Base interactions energy: -284.530 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.095 local terms energy: -128.162175 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -37.745 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: 174 Temperature: 0.950000 Total energy: -399.304168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.304168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.304168 (E_RNA) where: Base-Base interactions energy: -272.105 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.199 local terms energy: -126.999966 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -33.655 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -389.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997312 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.257 local terms energy: -128.980866 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -368.288860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.288860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288860 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.785 local terms energy: -120.025858 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.955 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -360.339442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.339442 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.091 local terms energy: -118.843644 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -35.240 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -304.625814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.625814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.625814 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.218 local terms energy: -104.334332 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -26.345 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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -314.716333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.716333 (E_RNA) where: Base-Base interactions energy: -208.795 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.381 local terms energy: -105.539988 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -129.399975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.399975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.399975 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -35.859 Base-Backbone interact. energy: -1.650 local terms energy: -86.257698 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -118.516132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.516132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.516132 (E_RNA) where: Base-Base interactions energy: -33.366 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.557 local terms energy: -84.593208 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.781 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -108.017598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017598 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.476 local terms energy: -71.764644 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -410.091388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.091388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.091388 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -122.559 Base-Backbone interact. energy: 0.143 local terms energy: -131.231936 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -401.748441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.748441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.748441 (E_RNA) where: Base-Base interactions energy: -277.198 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.171 local terms energy: -124.378663 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -37.248 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -364.158019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.158019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158019 (E_RNA) where: Base-Base interactions energy: -254.340 where: short stacking energy: -106.510 Base-Backbone interact. energy: -0.143 local terms energy: -109.675518 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -32.187 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -386.198034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.198034 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.004 local terms energy: -117.072758 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.654 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -356.466749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.466749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.466749 (E_RNA) where: Base-Base interactions energy: -241.755 where: short stacking energy: -103.176 Base-Backbone interact. energy: -0.045 local terms energy: -114.667381 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -283.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396211 (E_RNA) where: Base-Base interactions energy: -182.916 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.584 local terms energy: -99.896549 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -22.342 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -326.093036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.093036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.093036 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.251 local terms energy: -111.875746 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -138.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.298836 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -37.870 Base-Backbone interact. energy: -0.437 local terms energy: -74.304974 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -2.103 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -127.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.064544 (E_RNA) where: Base-Base interactions energy: -54.732 where: short stacking energy: -39.632 Base-Backbone interact. energy: -0.303 local terms energy: -72.029206 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -135.130856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.130856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.130856 (E_RNA) where: Base-Base interactions energy: -63.709 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.676 local terms energy: -70.746282 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -3.541 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -401.716974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716974 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.306 local terms energy: -131.631241 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -33.366 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -392.353394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.353394 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.004 local terms energy: -131.261541 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -386.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.950353 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.081 local terms energy: -131.406680 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.155 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -383.063944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.063944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063944 (E_RNA) where: Base-Base interactions energy: -265.339 where: short stacking energy: -117.592 Base-Backbone interact. energy: 0.270 local terms energy: -117.994737 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -363.947340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.947340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947340 (E_RNA) where: Base-Base interactions energy: -247.739 where: short stacking energy: -94.207 Base-Backbone interact. energy: 0.805 local terms energy: -117.013594 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -27.165 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -296.752460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.752460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.752460 (E_RNA) where: Base-Base interactions energy: -186.786 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.188 local terms energy: -109.778829 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -294.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.945040 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -82.276 Base-Backbone interact. energy: 1.175 local terms energy: -108.999327 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.095 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -140.015839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.015839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.015839 (E_RNA) where: Base-Base interactions energy: -57.032 where: short stacking energy: -50.870 Base-Backbone interact. energy: 0.109 local terms energy: -83.093019 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -129.533351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.533351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.533351 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.449 local terms energy: -77.212797 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -111.409265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.409265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.409265 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.104 local terms energy: -76.938760 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -403.791923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791923 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -129.165 Base-Backbone interact. energy: -1.453 local terms energy: -136.544461 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -398.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736569 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.018 local terms energy: -126.015510 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -386.337471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337471 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.004 local terms energy: -123.997366 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.121 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -371.558340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558340 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.015 local terms energy: -126.974397 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -366.670351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.670351 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.522 local terms energy: -111.748352 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -27.084 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: 177 Temperature: 1.150000 Total energy: -291.819906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.819906 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.233 local terms energy: -113.177334 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.412 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -295.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.810539 (E_RNA) where: Base-Base interactions energy: -184.553 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.019 local terms energy: -111.238845 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -133.448773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.448773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.448773 (E_RNA) where: Base-Base interactions energy: -41.664 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.501 local terms energy: -91.283806 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -122.446206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446206 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.329 local terms energy: -65.821758 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -111.782115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.782115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.782115 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -25.655 Base-Backbone interact. energy: 1.428 local terms energy: -78.052887 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: 4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -400.436529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.436529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.436529 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.123 local terms energy: -130.817657 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -391.139824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.139824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.139824 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.005 local terms energy: -122.993499 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -389.404634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404634 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.128 local terms energy: -130.569989 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -37.918 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -384.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.144939 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.107 local terms energy: -128.694767 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -358.103586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.103586 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -104.213 Base-Backbone interact. energy: 0.177 local terms energy: -107.097006 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -283.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.082223 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.209 local terms energy: -101.955609 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.797 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -294.096550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.096550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.096550 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -84.090 Base-Backbone interact. energy: -0.198 local terms energy: -117.226690 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -24.561 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -138.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.453798 (E_RNA) where: Base-Base interactions energy: -51.013 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.325 local terms energy: -87.115511 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -116.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.882707 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -33.125 Base-Backbone interact. energy: -1.271 local terms energy: -74.862609 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -114.937879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.937879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.937879 (E_RNA) where: Base-Base interactions energy: -47.960 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.429 local terms energy: -66.548998 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: 3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -414.129070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.129070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.129070 (E_RNA) where: Base-Base interactions energy: -280.198 where: short stacking energy: -117.682 Base-Backbone interact. energy: 1.536 local terms energy: -135.467103 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.259 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -401.746793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.746793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.746793 (E_RNA) where: Base-Base interactions energy: -279.037 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.444 local terms energy: -122.266249 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -393.976413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.976413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.976413 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.076 local terms energy: -128.384534 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.018 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -364.884436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.884436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.884436 (E_RNA) where: Base-Base interactions energy: -241.694 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.019 local terms energy: -123.171524 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -358.807863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.807863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.807863 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -105.644 Base-Backbone interact. energy: -1.509 local terms energy: -115.688691 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -341.779652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.779652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779652 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -93.145 Base-Backbone interact. energy: 0.225 local terms energy: -120.150179 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -32.731 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -289.123217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.123217 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -85.095 Base-Backbone interact. energy: 0.293 local terms energy: -108.510454 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -127.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.167063 (E_RNA) where: Base-Base interactions energy: -42.925 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.161 local terms energy: -84.081810 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -9.948 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -115.664110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.664110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.664110 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.881 local terms energy: -73.316776 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -122.297616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.297616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.297616 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -38.697 Base-Backbone interact. energy: -1.652 local terms energy: -77.508230 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -399.095816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.095816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.095816 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.042 local terms energy: -130.114764 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -394.595611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595611 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.860 local terms energy: -130.637428 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -387.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.948345 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.009 local terms energy: -122.450129 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -38.064 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -376.074639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.074639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.074639 (E_RNA) where: Base-Base interactions energy: -253.595 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.073 local terms energy: -122.406211 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -31.223 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: 180 Temperature: 1.100000 Total energy: -342.165292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165292 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.046 local terms energy: -109.295435 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -28.984 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -354.342889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.342889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.342889 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.168 local terms energy: -118.047731 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -279.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.481076 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -77.070 Base-Backbone interact. energy: -0.827 local terms energy: -94.085172 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -18.372 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -153.511504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.511504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.511504 (E_RNA) where: Base-Base interactions energy: -77.434 where: short stacking energy: -39.239 Base-Backbone interact. energy: -0.402 local terms energy: -75.674631 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -131.912125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.912125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.912125 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.309 local terms energy: -90.602344 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -138.918927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.918927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.918927 (E_RNA) where: Base-Base interactions energy: -61.834 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.381 local terms energy: -76.704611 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -390.376720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376720 (E_RNA) where: Base-Base interactions energy: -261.665 where: short stacking energy: -117.886 Base-Backbone interact. energy: 1.809 local terms energy: -130.520798 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.846 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -390.199128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.199128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.199128 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.125 local terms energy: -121.657795 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -32.280 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -392.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579089 (E_RNA) where: Base-Base interactions energy: -278.824 where: short stacking energy: -112.371 Base-Backbone interact. energy: -1.263 local terms energy: -112.492565 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -363.652106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.652106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.652106 (E_RNA) where: Base-Base interactions energy: -251.350 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.382 local terms energy: -111.919721 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -363.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.128321 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.447 local terms energy: -124.760495 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -325.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.327988 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -96.014 Base-Backbone interact. energy: 0.028 local terms energy: -109.689101 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -284.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.731153 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -75.915 Base-Backbone interact. energy: -0.258 local terms energy: -103.851809 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -164.798207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.798207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.798207 (E_RNA) where: Base-Base interactions energy: -85.461 where: short stacking energy: -53.617 Base-Backbone interact. energy: 0.902 local terms energy: -80.239585 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -6.926 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -141.814433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.814433 (E_RNA) where: Base-Base interactions energy: -71.529 where: short stacking energy: -47.468 Base-Backbone interact. energy: -0.279 local terms energy: -70.006442 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -117.797638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.797638 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.652 local terms energy: -81.731564 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -408.940097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940097 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.345 local terms energy: -137.033989 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -40.564 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: 182 Temperature: 0.950000 Total energy: -405.309886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.309886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.309886 (E_RNA) where: Base-Base interactions energy: -280.919 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.012 local terms energy: -124.379461 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -387.197572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197572 (E_RNA) where: Base-Base interactions energy: -263.395 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.047 local terms energy: -123.755162 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.187 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -370.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.223920 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.076 local terms energy: -112.834755 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -375.234674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.234674 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.287 local terms energy: -118.826808 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -37.084 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -360.019348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.019348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.019348 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.010 local terms energy: -112.196843 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -277.971741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.971741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.971741 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.110 local terms energy: -100.822810 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -20.480 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: 182 Temperature: 1.250000 Total energy: -126.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.551132 (E_RNA) where: Base-Base interactions energy: -47.771 where: short stacking energy: -45.606 Base-Backbone interact. energy: -0.222 local terms energy: -78.557486 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -118.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179128 (E_RNA) where: Base-Base interactions energy: -32.590 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.281 local terms energy: -85.308088 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -107.885243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885243 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -31.971 Base-Backbone interact. energy: 0.552 local terms energy: -70.964945 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -404.543431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543431 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -120.528 Base-Backbone interact. energy: 0.272 local terms energy: -132.707802 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.015 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: 183 Temperature: 0.950000 Total energy: -403.332369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.332369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.332369 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.012 local terms energy: -123.200443 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -373.821448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.821448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.821448 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.025 local terms energy: -113.318957 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -363.942163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.942163 (E_RNA) where: Base-Base interactions energy: -246.535 where: short stacking energy: -106.686 Base-Backbone interact. energy: 1.624 local terms energy: -119.031580 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -366.600019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.600019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.600019 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.004 local terms energy: -114.338334 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -344.181768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.181768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.181768 (E_RNA) where: Base-Base interactions energy: -234.606 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.011 local terms energy: -109.564278 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -273.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.262119 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.999 local terms energy: -100.802148 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -130.308336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.308336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.308336 (E_RNA) where: Base-Base interactions energy: -44.749 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.211 local terms energy: -85.347874 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -128.539326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.539326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.539326 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -31.069 Base-Backbone interact. energy: 0.379 local terms energy: -68.814709 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: 5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -121.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.403920 (E_RNA) where: Base-Base interactions energy: -53.188 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.354 local terms energy: -67.861675 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: 5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -400.048367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048367 (E_RNA) where: Base-Base interactions energy: -274.071 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.444 local terms energy: -125.533726 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -403.010068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.010068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.010068 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.380 local terms energy: -127.786228 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -41.004 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: 184 Temperature: 1.000000 Total energy: -383.895245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.895245 (E_RNA) where: Base-Base interactions energy: -261.937 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.349 local terms energy: -121.609950 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -36.365 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: 184 Temperature: 1.050000 Total energy: -374.394155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.394155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394155 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.855 local terms energy: -121.472849 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -369.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279985 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.717 local terms energy: -118.648191 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -364.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.590194 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.487 local terms energy: -121.509040 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -264.819818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.819818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.819818 (E_RNA) where: Base-Base interactions energy: -158.175 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.869 local terms energy: -105.775120 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -134.568608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.568608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.568608 (E_RNA) where: Base-Base interactions energy: -61.037 where: short stacking energy: -44.067 Base-Backbone interact. energy: -0.254 local terms energy: -73.277392 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -162.804512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.804512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.804512 (E_RNA) where: Base-Base interactions energy: -76.467 where: short stacking energy: -55.923 Base-Backbone interact. energy: -0.216 local terms energy: -86.121594 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -104.589763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.589763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.589763 (E_RNA) where: Base-Base interactions energy: -37.975 where: short stacking energy: -28.102 Base-Backbone interact. energy: 0.287 local terms energy: -66.901812 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -15.855 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -402.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.356260 (E_RNA) where: Base-Base interactions energy: -275.399 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.513 local terms energy: -126.444242 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -34.061 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -400.215540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.215540 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.009 local terms energy: -132.596058 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -397.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.453773 (E_RNA) where: Base-Base interactions energy: -265.060 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.796 local terms energy: -131.597525 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -35.922 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -380.516892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.516892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.516892 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.003 local terms energy: -121.562576 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -36.493 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -342.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744725 (E_RNA) where: Base-Base interactions energy: -232.912 where: short stacking energy: -100.493 Base-Backbone interact. energy: 0.052 local terms energy: -109.884210 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.208 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -337.948192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.948192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.948192 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -96.774 Base-Backbone interact. energy: 0.901 local terms energy: -106.878646 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -242.176043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176043 (E_RNA) where: Base-Base interactions energy: -163.241 where: short stacking energy: -64.959 Base-Backbone interact. energy: 0.697 local terms energy: -79.631180 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -13.663 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -144.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.757156 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -52.326 Base-Backbone interact. energy: 2.774 local terms energy: -94.734724 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -135.858248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858248 (E_RNA) where: Base-Base interactions energy: -55.290 where: short stacking energy: -47.795 Base-Backbone interact. energy: -0.342 local terms energy: -80.226316 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -19.149 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -118.345002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.345002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.345002 (E_RNA) where: Base-Base interactions energy: -42.780 where: short stacking energy: -37.510 Base-Backbone interact. energy: -0.186 local terms energy: -75.379752 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -403.239396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.239396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.239396 (E_RNA) where: Base-Base interactions energy: -275.180 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.153 local terms energy: -127.906189 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -400.442560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.442560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.442560 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.011 local terms energy: -136.442778 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -400.417952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.417952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417952 (E_RNA) where: Base-Base interactions energy: -276.907 where: short stacking energy: -126.332 Base-Backbone interact. energy: -1.192 local terms energy: -122.319556 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -380.225934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225934 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -113.680 Base-Backbone interact. energy: 1.983 local terms energy: -125.559936 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -345.663536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.663536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.663536 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -100.821 Base-Backbone interact. energy: -1.185 local terms energy: -116.143908 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -327.207284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.207284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.207284 (E_RNA) where: Base-Base interactions energy: -221.114 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.371 local terms energy: -105.722302 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -237.327820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.327820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.327820 (E_RNA) where: Base-Base interactions energy: -141.988 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.803 local terms energy: -94.536238 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -139.954842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.954842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.954842 (E_RNA) where: Base-Base interactions energy: -66.683 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.815 local terms energy: -72.456998 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -128.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426485 (E_RNA) where: Base-Base interactions energy: -44.991 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.909 local terms energy: -82.526459 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -111.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.750525 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -39.291 Base-Backbone interact. energy: 1.865 local terms energy: -73.724744 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -12.889 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -411.413619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.413619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.413619 (E_RNA) where: Base-Base interactions energy: -277.494 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.367 local terms energy: -133.551934 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.081 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -396.261566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.261566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.261566 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.591 local terms energy: -137.364786 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -380.300180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.300180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300180 (E_RNA) where: Base-Base interactions energy: -255.546 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.468 local terms energy: -124.286801 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -31.582 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -346.110870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.110870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.110870 (E_RNA) where: Base-Base interactions energy: -237.138 where: short stacking energy: -100.219 Base-Backbone interact. energy: -1.340 local terms energy: -107.632568 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -361.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.141044 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -105.568 Base-Backbone interact. energy: -0.591 local terms energy: -122.882000 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.705 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -319.582729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582729 (E_RNA) where: Base-Base interactions energy: -216.764 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.870 local terms energy: -101.947814 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -275.119030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.119030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.119030 (E_RNA) where: Base-Base interactions energy: -166.918 where: short stacking energy: -66.912 Base-Backbone interact. energy: -1.135 local terms energy: -107.065363 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -132.272250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.272250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272250 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.101 local terms energy: -64.764145 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -121.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.803248 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.327 local terms energy: -77.047944 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: 2.148 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -107.968656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.968656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.968656 (E_RNA) where: Base-Base interactions energy: -30.928 where: short stacking energy: -27.049 Base-Backbone interact. energy: -2.211 local terms energy: -74.828939 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -404.410213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.410213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.410213 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.458 local terms energy: -122.371017 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -386.837273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.837273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837273 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.368 local terms energy: -127.947665 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -383.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975216 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.444 local terms energy: -121.532907 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -360.664660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.664660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.664660 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -94.428 Base-Backbone interact. energy: -1.726 local terms energy: -118.043960 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -366.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.575351 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.112 local terms energy: -124.934405 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -30.785 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -323.083773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083773 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.623 local terms energy: -97.503518 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.920 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -283.534159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534159 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.509 local terms energy: -103.349203 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -133.676336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.676336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.676336 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.290 local terms energy: -82.455281 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -11.822 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: 188 Temperature: 1.300000 Total energy: -125.281187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.281187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.281187 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.035 local terms energy: -81.024448 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.738877 (E_RNA) where: Base-Base interactions energy: -43.681 where: short stacking energy: -38.857 Base-Backbone interact. energy: 0.084 local terms energy: -73.142189 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -405.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.673429 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.414 local terms energy: -129.578613 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.453 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -409.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.264756 (E_RNA) where: Base-Base interactions energy: -291.875 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.312 local terms energy: -117.077439 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -386.481789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.481789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.481789 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -106.303 Base-Backbone interact. energy: 0.840 local terms energy: -131.036039 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -387.406580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.406580 (E_RNA) where: Base-Base interactions energy: -273.253 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.577 local terms energy: -113.576490 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.476 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: 189 Temperature: 1.100000 Total energy: -336.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.605121 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.610 local terms energy: -109.769648 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -344.215183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.215183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.215183 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.301 local terms energy: -121.661128 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -31.208 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -286.705967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705967 (E_RNA) where: Base-Base interactions energy: -183.194 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.155 local terms energy: -103.356584 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -11.879 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -135.309517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.309517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.309517 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -33.608 Base-Backbone interact. energy: -0.318 local terms energy: -81.274108 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 0.543 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -127.789277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.789277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.789277 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.807 local terms energy: -81.537136 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.504 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -128.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.034686 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.286 local terms energy: -74.079781 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -410.460776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.460776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.460776 (E_RNA) where: Base-Base interactions energy: -275.672 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.014 local terms energy: -134.775399 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -395.610210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.610210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.610210 (E_RNA) where: Base-Base interactions energy: -275.810 where: short stacking energy: -110.947 Base-Backbone interact. energy: 2.486 local terms energy: -122.286368 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -38.712 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -395.820538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.820538 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.003 local terms energy: -138.135913 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -384.088861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.088861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.088861 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.007 local terms energy: -124.731546 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -371.508351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.508351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508351 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.047 local terms energy: -115.397498 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -302.324717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.324717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.324717 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -90.279 Base-Backbone interact. energy: 1.062 local terms energy: -112.971744 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -287.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.273538 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.689 local terms energy: -98.112036 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -139.652563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652563 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.008 local terms energy: -69.181326 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -154.337332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.337332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.337332 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -40.235 Base-Backbone interact. energy: 0.458 local terms energy: -80.264654 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -124.691972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.691972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.691972 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -27.266 Base-Backbone interact. energy: 2.837 local terms energy: -77.137799 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -13.503 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -399.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.205821 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.009 local terms energy: -136.508931 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -392.751360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.751360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.751360 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.005 local terms energy: -126.134620 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -403.421067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.421067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.421067 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.109 local terms energy: -126.467101 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -352.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.797469 (E_RNA) where: Base-Base interactions energy: -238.782 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.274 local terms energy: -113.741480 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -28.297 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -338.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.542104 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -92.735 Base-Backbone interact. energy: 0.221 local terms energy: -109.152751 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -306.694272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.694272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694272 (E_RNA) where: Base-Base interactions energy: -193.395 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.064 local terms energy: -113.234755 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -294.121875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.121875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.121875 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -75.246 Base-Backbone interact. energy: -1.181 local terms energy: -111.125445 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.369 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -224.941821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.941821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.941821 (E_RNA) where: Base-Base interactions energy: -146.557 where: short stacking energy: -67.057 Base-Backbone interact. energy: 0.744 local terms energy: -79.128635 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -138.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.423616 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.594 local terms energy: -66.442846 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -107.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.098841 (E_RNA) where: Base-Base interactions energy: -29.334 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.587 local terms energy: -77.178033 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -393.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.971086 (E_RNA) where: Base-Base interactions energy: -260.820 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.008 local terms energy: -133.143585 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.735 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: 192 Temperature: 0.950000 Total energy: -389.858891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.858891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.858891 (E_RNA) where: Base-Base interactions energy: -265.202 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.157 local terms energy: -124.499237 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -405.173129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.173129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.173129 (E_RNA) where: Base-Base interactions energy: -278.165 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.020 local terms energy: -126.988450 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -37.487 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -374.445905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.445905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.445905 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.038 local terms energy: -129.686254 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -32.227 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -369.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.077349 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.182 local terms energy: -108.020250 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -307.494946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.494946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494946 (E_RNA) where: Base-Base interactions energy: -196.680 where: short stacking energy: -88.410 Base-Backbone interact. energy: 0.148 local terms energy: -110.962790 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -286.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.726957 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -83.470 Base-Backbone interact. energy: 0.438 local terms energy: -99.562615 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -196.172094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.172094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.172094 (E_RNA) where: Base-Base interactions energy: -123.639 where: short stacking energy: -46.549 Base-Backbone interact. energy: -0.681 local terms energy: -71.851997 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -0.275 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -117.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.477125 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.602 local terms energy: -77.209612 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -120.117587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.117587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.117587 (E_RNA) where: Base-Base interactions energy: -39.419 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.248 local terms energy: -80.449936 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -401.598878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598878 (E_RNA) where: Base-Base interactions energy: -278.638 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.049 local terms energy: -122.912041 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -399.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.725412 (E_RNA) where: Base-Base interactions energy: -275.626 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.296 local terms energy: -123.802927 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -379.777485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777485 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.389 local terms energy: -119.566752 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -368.044510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.044510 (E_RNA) where: Base-Base interactions energy: -239.017 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.036 local terms energy: -128.991721 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -360.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.367947 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -107.692 Base-Backbone interact. energy: -1.221 local terms energy: -103.836469 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -327.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.802393 (E_RNA) where: Base-Base interactions energy: -215.738 where: short stacking energy: -95.496 Base-Backbone interact. energy: 1.075 local terms energy: -113.139128 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -290.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253420 (E_RNA) where: Base-Base interactions energy: -175.075 where: short stacking energy: -78.850 Base-Backbone interact. energy: 0.079 local terms energy: -115.257453 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -17.728 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -166.164010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.164010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.164010 (E_RNA) where: Base-Base interactions energy: -94.959 where: short stacking energy: -40.861 Base-Backbone interact. energy: -1.207 local terms energy: -69.997952 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.985 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -119.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.153673 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -32.884 Base-Backbone interact. energy: -0.006 local terms energy: -75.506940 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: 2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -120.516650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516650 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -49.864 Base-Backbone interact. energy: 0.691 local terms energy: -57.948747 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -401.571129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571129 (E_RNA) where: Base-Base interactions energy: -272.513 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.031 local terms energy: -129.026885 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.524762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524762 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.565 local terms energy: -117.312804 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -377.003157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.003157 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.010 local terms energy: -128.046577 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -391.990632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990632 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.039 local terms energy: -116.787373 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -357.090999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090999 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -98.640 Base-Backbone interact. energy: -1.056 local terms energy: -120.234153 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -31.936 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -319.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054216 (E_RNA) where: Base-Base interactions energy: -205.635 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.812 local terms energy: -112.607484 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -29.239 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -273.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.254275 (E_RNA) where: Base-Base interactions energy: -166.968 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.594 local terms energy: -105.692336 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -10.751 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -135.513176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.513176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.513176 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.198 local terms energy: -80.169926 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -5.799 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -122.912613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912613 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.470 local terms energy: -84.130250 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -134.040337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040337 (E_RNA) where: Base-Base interactions energy: -52.735 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.306 local terms energy: -80.999370 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -394.035531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.035531 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -115.599 Base-Backbone interact. energy: 0.132 local terms energy: -133.020911 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -398.741888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.741888 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.045 local terms energy: -131.725667 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -38.026 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -379.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.748026 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.798 local terms energy: -110.279899 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -32.961 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: 195 Temperature: 1.050000 Total energy: -367.653102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.653102 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -110.452 Base-Backbone interact. energy: 1.233 local terms energy: -119.793798 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -345.578755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578755 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.957 local terms energy: -106.056288 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -313.247980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.247980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.247980 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.620 local terms energy: -106.345228 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -28.352 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: 195 Temperature: 1.200000 Total energy: -282.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.340985 (E_RNA) where: Base-Base interactions energy: -181.432 where: short stacking energy: -77.608 Base-Backbone interact. energy: 0.417 local terms energy: -101.325672 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -135.620699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.620699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.620699 (E_RNA) where: Base-Base interactions energy: -60.254 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.328 local terms energy: -75.038778 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -123.735462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.735462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.735462 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.741 local terms energy: -71.775614 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -121.261988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.261988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.261988 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.008 local terms energy: -82.597093 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -404.875682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.875682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.875682 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.280 local terms energy: -134.153313 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -395.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547974 (E_RNA) where: Base-Base interactions energy: -269.260 where: short stacking energy: -115.746 Base-Backbone interact. energy: 0.282 local terms energy: -126.569772 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -377.608099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608099 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.024 local terms energy: -115.175429 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -388.047607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.047607 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.527 local terms energy: -136.335605 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.292 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: 196 Temperature: 1.100000 Total energy: -378.784766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784766 (E_RNA) where: Base-Base interactions energy: -256.124 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.021 local terms energy: -122.639656 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -37.617 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -295.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556125 (E_RNA) where: Base-Base interactions energy: -184.927 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.779 local terms energy: -109.849930 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -292.068875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.068875 (E_RNA) where: Base-Base interactions energy: -202.813 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.108 local terms energy: -89.147718 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -132.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.471619 (E_RNA) where: Base-Base interactions energy: -57.720 where: short stacking energy: -53.032 Base-Backbone interact. energy: -0.598 local terms energy: -74.152953 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -124.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.576071 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -32.038 Base-Backbone interact. energy: -1.365 local terms energy: -77.574141 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -118.932087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.932087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.932087 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.701 local terms energy: -73.473943 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -412.410559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.410559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410559 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.637 local terms energy: -142.476418 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -397.018702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018702 (E_RNA) where: Base-Base interactions energy: -268.083 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.021 local terms energy: -128.915324 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -400.180123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.180123 (E_RNA) where: Base-Base interactions energy: -264.972 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.006 local terms energy: -135.202371 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -378.420167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.420167 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.417 local terms energy: -118.788415 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -32.757 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -343.638543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.638543 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.046 local terms energy: -114.019870 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -318.341082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.341082 (E_RNA) where: Base-Base interactions energy: -224.627 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.743 local terms energy: -92.970470 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -303.336965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336965 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.231 local terms energy: -101.595015 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -123.079873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.079873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.079873 (E_RNA) where: Base-Base interactions energy: -37.044 where: short stacking energy: -34.114 Base-Backbone interact. energy: 1.276 local terms energy: -87.312166 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -131.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.870123 (E_RNA) where: Base-Base interactions energy: -64.480 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.698 local terms energy: -66.691699 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -110.866018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.866018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.866018 (E_RNA) where: Base-Base interactions energy: -34.692 where: short stacking energy: -33.204 Base-Backbone interact. energy: 0.589 local terms energy: -76.762552 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -409.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994569 (E_RNA) where: Base-Base interactions energy: -277.207 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.248 local terms energy: -132.540166 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.937 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -390.807752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807752 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.233 local terms energy: -127.628801 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -374.850256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.850256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.850256 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.197 local terms energy: -116.778796 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -380.304518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.304518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.304518 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.019 local terms energy: -115.863904 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -343.003176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.003176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.003176 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -109.598 Base-Backbone interact. energy: -0.017 local terms energy: -114.506949 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -36.216 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -342.308816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.308816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308816 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.070 local terms energy: -102.627196 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -293.999791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999791 (E_RNA) where: Base-Base interactions energy: -191.373 where: short stacking energy: -75.422 Base-Backbone interact. energy: -1.127 local terms energy: -101.499343 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -127.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.584648 (E_RNA) where: Base-Base interactions energy: -45.948 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.159 local terms energy: -81.478005 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -122.239642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.239642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.239642 (E_RNA) where: Base-Base interactions energy: -51.801 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.166 local terms energy: -70.272789 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -11.974 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -116.442282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.442282 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -39.759 Base-Backbone interact. energy: 1.158 local terms energy: -76.669472 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -397.520820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.520820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520820 (E_RNA) where: Base-Base interactions energy: -268.553 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.191 local terms energy: -128.776791 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -403.867493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867493 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.704 local terms energy: -128.373742 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -382.180142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.180142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.180142 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.401 local terms energy: -122.435163 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -383.794621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.794621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.794621 (E_RNA) where: Base-Base interactions energy: -248.431 where: short stacking energy: -105.323 Base-Backbone interact. energy: -1.509 local terms energy: -133.854795 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -314.400309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.400309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400309 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -89.816 Base-Backbone interact. energy: 1.761 local terms energy: -111.621026 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -341.584025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.584025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584025 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.072 local terms energy: -105.491847 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -26.411 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -290.756980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756980 (E_RNA) where: Base-Base interactions energy: -181.903 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.030 local terms energy: -108.823984 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -25.762 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -140.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.794873 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -36.108 Base-Backbone interact. energy: 0.585 local terms energy: -70.556059 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -132.165644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.165644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.165644 (E_RNA) where: Base-Base interactions energy: -70.917 where: short stacking energy: -42.566 Base-Backbone interact. energy: -1.296 local terms energy: -59.951908 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: 1.368 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -110.830288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.830288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.830288 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.179 local terms energy: -69.938514 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: 6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -406.339094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.339094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.339094 (E_RNA) where: Base-Base interactions energy: -277.183 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.191 local terms energy: -128.964483 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -33.510 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -394.946073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.946073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.946073 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.631 local terms energy: -125.252638 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -394.269075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.269075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.269075 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.680 local terms energy: -124.234326 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.011 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -374.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.956646 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.238 local terms energy: -122.950615 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -35.107 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -347.634731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.634731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.634731 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.078 local terms energy: -112.097085 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -308.329500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.329500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329500 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -98.749 Base-Backbone interact. energy: -0.415 local terms energy: -103.360533 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -27.117 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -277.385318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.385318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.385318 (E_RNA) where: Base-Base interactions energy: -176.508 where: short stacking energy: -84.773 Base-Backbone interact. energy: -1.041 local terms energy: -99.836743 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.226 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -161.621089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.621089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.621089 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -45.179 Base-Backbone interact. energy: -0.156 local terms energy: -87.451867 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -131.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788629 (E_RNA) where: Base-Base interactions energy: -62.307 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.889 local terms energy: -68.592424 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -109.095149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.095149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.095149 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -26.346 Base-Backbone interact. energy: 0.564 local terms energy: -76.495222 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: 7.836 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -417.312976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.312976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.312976 (E_RNA) where: Base-Base interactions energy: -281.661 where: short stacking energy: -120.976 Base-Backbone interact. energy: -1.190 local terms energy: -134.462337 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -404.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.980028 (E_RNA) where: Base-Base interactions energy: -281.734 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.247 local terms energy: -122.998895 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -36.176 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -393.480249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480249 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -114.644 Base-Backbone interact. energy: -0.024 local terms energy: -124.272324 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -368.728146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728146 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.223 local terms energy: -117.008386 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -375.780466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.780466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.780466 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.004 local terms energy: -123.987417 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -34.445 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -279.116714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.116714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.116714 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.360 local terms energy: -103.040014 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.080 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -306.686790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.686790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.686790 (E_RNA) where: Base-Base interactions energy: -195.399 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.906 local terms energy: -110.381242 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -199.479447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.479447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.479447 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.216 local terms energy: -70.658305 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -120.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044141 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.367 local terms energy: -60.834171 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -113.220810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.220810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.220810 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -24.516 Base-Backbone interact. energy: 2.483 local terms energy: -78.335052 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.120 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -399.930496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930496 (E_RNA) where: Base-Base interactions energy: -277.375 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.669 local terms energy: -121.886618 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -32.202 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -403.569008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.569008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.569008 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.590 local terms energy: -128.576808 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -391.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.582757 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -105.494 Base-Backbone interact. energy: 1.400 local terms energy: -127.667706 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -32.911 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -344.836438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.836438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.836438 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -94.068 Base-Backbone interact. energy: -1.545 local terms energy: -104.200979 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -28.002 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -366.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.930324 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.123 local terms energy: -115.058814 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -30.050 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -280.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.936612 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -82.194 Base-Backbone interact. energy: -0.585 local terms energy: -101.364412 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -21.680 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -310.198434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.198434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.198434 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.864 local terms energy: -110.812766 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -28.115 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -217.129517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.129517 (E_RNA) where: Base-Base interactions energy: -131.399 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.240 local terms energy: -85.490721 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -112.662661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.662661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.662661 (E_RNA) where: Base-Base interactions energy: -36.476 where: short stacking energy: -23.741 Base-Backbone interact. energy: -0.164 local terms energy: -76.022163 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: 0.794 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -120.280829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.280829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.280829 (E_RNA) where: Base-Base interactions energy: -36.077 where: short stacking energy: -35.179 Base-Backbone interact. energy: -0.123 local terms energy: -84.081469 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -388.778789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.778789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778789 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.476 local terms energy: -122.001731 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -404.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144291 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -102.328 Base-Backbone interact. energy: 1.787 local terms energy: -129.954719 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -392.306494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.306494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.306494 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.298 local terms energy: -128.090333 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.774 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -366.434541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434541 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.037 local terms energy: -105.581803 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -352.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799872 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.083 local terms energy: -121.994885 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -322.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.638776 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -99.644 Base-Backbone interact. energy: -1.047 local terms energy: -120.865173 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -32.570 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -296.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.234853 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -80.919 Base-Backbone interact. energy: 2.702 local terms energy: -105.214043 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.364 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -232.530101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.530101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.530101 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.431 local terms energy: -79.811178 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -128.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.917840 (E_RNA) where: Base-Base interactions energy: -52.860 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.459 local terms energy: -75.598959 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -112.833963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833963 (E_RNA) where: Base-Base interactions energy: -41.142 where: short stacking energy: -34.087 Base-Backbone interact. energy: -1.426 local terms energy: -70.266303 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -412.806106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.806106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.806106 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.095 local terms energy: -129.954621 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -392.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052123 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.174 local terms energy: -127.004490 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -36.115 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -394.137539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.137539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.137539 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.001 local terms energy: -122.136147 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -366.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603055 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -109.830 Base-Backbone interact. energy: -1.279 local terms energy: -121.003645 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -333.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099678 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -91.799 Base-Backbone interact. energy: 0.131 local terms energy: -105.931459 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -297.958820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.958820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.958820 (E_RNA) where: Base-Base interactions energy: -189.518 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.023 local terms energy: -108.417167 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -282.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.590746 (E_RNA) where: Base-Base interactions energy: -175.010 where: short stacking energy: -72.340 Base-Backbone interact. energy: -0.084 local terms energy: -107.497682 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -244.387052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.387052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.387052 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.682 local terms energy: -81.680816 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -160.209079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.209079 (E_RNA) where: Base-Base interactions energy: -92.897 where: short stacking energy: -46.653 Base-Backbone interact. energy: -0.271 local terms energy: -67.041924 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -113.904632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.904632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.904632 (E_RNA) where: Base-Base interactions energy: -43.096 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.290 local terms energy: -70.518399 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -407.566240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.566240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.566240 (E_RNA) where: Base-Base interactions energy: -282.026 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.652 local terms energy: -124.888359 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -397.177812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.177812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.177812 (E_RNA) where: Base-Base interactions energy: -271.282 where: short stacking energy: -114.333 Base-Backbone interact. energy: 0.785 local terms energy: -126.681031 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -38.131 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: 205 Temperature: 1.000000 Total energy: -386.254990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254990 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.072 local terms energy: -120.635125 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -375.514116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.514116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.514116 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -104.995 Base-Backbone interact. energy: -1.358 local terms energy: -118.991183 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -30.366 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -341.092822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.092822 (E_RNA) where: Base-Base interactions energy: -224.544 where: short stacking energy: -85.234 Base-Backbone interact. energy: -1.622 local terms energy: -114.927440 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -28.657 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -276.665866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.665866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665866 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.238 local terms energy: -102.902724 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -279.983251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983251 (E_RNA) where: Base-Base interactions energy: -180.527 where: short stacking energy: -81.680 Base-Backbone interact. energy: 1.678 local terms energy: -101.133785 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -17.223 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -166.294554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.294554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.294554 (E_RNA) where: Base-Base interactions energy: -82.985 where: short stacking energy: -48.031 Base-Backbone interact. energy: -0.876 local terms energy: -82.433832 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -255.742197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.742197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.742197 (E_RNA) where: Base-Base interactions energy: -153.979 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.236 local terms energy: -101.527099 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.209 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -121.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781831 (E_RNA) where: Base-Base interactions energy: -50.375 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.268 local terms energy: -71.138668 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -14.490 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -410.820139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.820139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.820139 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.247 local terms energy: -138.981984 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -392.598091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598091 (E_RNA) where: Base-Base interactions energy: -270.721 where: short stacking energy: -111.350 Base-Backbone interact. energy: -1.305 local terms energy: -120.571772 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -33.991 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -393.221071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.221071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.221071 (E_RNA) where: Base-Base interactions energy: -268.733 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.004 local terms energy: -124.484406 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.356 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -354.678702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.678702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.678702 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.076 local terms energy: -105.069586 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.598 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: 206 Temperature: 1.100000 Total energy: -346.663464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.663464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.663464 (E_RNA) where: Base-Base interactions energy: -230.561 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.198 local terms energy: -115.904423 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -290.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.909577 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.054 local terms energy: -102.310703 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -298.629512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.629512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.629512 (E_RNA) where: Base-Base interactions energy: -202.641 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.884 local terms energy: -95.104473 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -135.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.005345 (E_RNA) where: Base-Base interactions energy: -43.754 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.178 local terms energy: -91.072762 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.832 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -235.073484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.073484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.073484 (E_RNA) where: Base-Base interactions energy: -139.110 where: short stacking energy: -52.364 Base-Backbone interact. energy: -1.125 local terms energy: -94.839099 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -11.915 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -120.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.946574 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -34.632 Base-Backbone interact. energy: -0.457 local terms energy: -79.305835 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -406.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.673161 (E_RNA) where: Base-Base interactions energy: -273.046 where: short stacking energy: -122.280 Base-Backbone interact. energy: 0.450 local terms energy: -134.076467 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.990 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -400.597953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.597953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.597953 (E_RNA) where: Base-Base interactions energy: -268.195 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.148 local terms energy: -132.254717 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -41.032 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -390.603258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603258 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.006 local terms energy: -126.035907 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -371.901638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.901638 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -112.105 Base-Backbone interact. energy: 0.106 local terms energy: -113.371740 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -356.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.699222 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.169 local terms energy: -113.334785 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -33.879 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: 207 Temperature: 1.150000 Total energy: -327.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230861 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.191 local terms energy: -112.316083 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -281.175865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.175865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.175865 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.255 local terms energy: -104.604600 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -225.966468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966468 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.225 local terms energy: -79.382825 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -119.091280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091280 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.770 local terms energy: -72.052362 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -121.913950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913950 (E_RNA) where: Base-Base interactions energy: -49.259 where: short stacking energy: -23.437 Base-Backbone interact. energy: -0.271 local terms energy: -72.384013 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -411.575458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.575458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.575458 (E_RNA) where: Base-Base interactions energy: -278.295 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.256 local terms energy: -133.024651 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -38.044 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -397.883386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.883386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.883386 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -121.203 Base-Backbone interact. energy: -1.235 local terms energy: -127.504173 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -392.298371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298371 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.098 local terms energy: -125.251879 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -383.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883480 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.541 local terms energy: -130.749405 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -372.078861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.078861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.078861 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.083 local terms energy: -105.250864 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -288.457724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.457724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.457724 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.332 local terms energy: -103.976005 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -273.192296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192296 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.080 local terms energy: -106.582710 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -245.799935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.799935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.799935 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.502 local terms energy: -98.576160 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -116.348051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.348051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.348051 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.658 local terms energy: -65.826820 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -106.552583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552583 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -18.711 Base-Backbone interact. energy: 0.341 local terms energy: -66.293980 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -411.586594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.586594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.586594 (E_RNA) where: Base-Base interactions energy: -281.799 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.045 local terms energy: -129.742208 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.824 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -390.137346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.137346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137346 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.350 local terms energy: -122.784440 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -34.402 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -401.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.535979 (E_RNA) where: Base-Base interactions energy: -280.605 where: short stacking energy: -119.890 Base-Backbone interact. energy: -0.048 local terms energy: -120.882747 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.643 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -373.819364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819364 (E_RNA) where: Base-Base interactions energy: -254.820 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.285 local terms energy: -118.714331 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -352.416903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.416903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.416903 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -109.478 Base-Backbone interact. energy: -0.526 local terms energy: -105.550206 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -290.208288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.208288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.208288 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.195 local terms energy: -113.862832 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -249.221720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.221720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.221720 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -65.018 Base-Backbone interact. energy: -0.587 local terms energy: -91.665673 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -257.627541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.627541 (E_RNA) where: Base-Base interactions energy: -164.714 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.342 local terms energy: -92.571325 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -122.209949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.209949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.209949 (E_RNA) where: Base-Base interactions energy: -32.504 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.094 local terms energy: -89.612100 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.895 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.688149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.688149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.688149 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.193 local terms energy: -67.132792 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: 6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -406.582014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582014 (E_RNA) where: Base-Base interactions energy: -276.925 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.792 local terms energy: -128.865205 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -36.067 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -397.212712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.212712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.212712 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.146 local terms energy: -121.564885 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.295 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -393.643811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.643811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643811 (E_RNA) where: Base-Base interactions energy: -271.709 where: short stacking energy: -112.001 Base-Backbone interact. energy: -1.082 local terms energy: -120.852432 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -385.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425699 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.576 local terms energy: -121.888042 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -373.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.983713 (E_RNA) where: Base-Base interactions energy: -261.734 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.304 local terms energy: -111.945681 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -27.774 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -346.511890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.511890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511890 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.105 local terms energy: -101.416731 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -32.336 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -275.656979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.656979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656979 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.445 local terms energy: -106.567310 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -16.153 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: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -256.407677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.407677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407677 (E_RNA) where: Base-Base interactions energy: -170.984 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.251 local terms energy: -85.172262 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -154.479146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.479146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.479146 (E_RNA) where: Base-Base interactions energy: -79.195 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.443 local terms energy: -74.841498 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.247 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -114.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.072626 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.300 local terms energy: -72.830015 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -404.107220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107220 (E_RNA) where: Base-Base interactions energy: -279.719 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.330 local terms energy: -124.058425 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.820 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -399.175460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.175460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.175460 (E_RNA) where: Base-Base interactions energy: -259.856 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.579 local terms energy: -138.740445 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -40.347 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: 211 Temperature: 1.000000 Total energy: -399.302539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.302539 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.294 local terms energy: -124.217510 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -365.029872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029872 (E_RNA) where: Base-Base interactions energy: -246.459 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.534 local terms energy: -118.037151 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.154 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -364.521248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.521248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.521248 (E_RNA) where: Base-Base interactions energy: -237.856 where: short stacking energy: -104.255 Base-Backbone interact. energy: 0.299 local terms energy: -126.963870 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -340.722949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.722949 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -87.514 Base-Backbone interact. energy: -1.115 local terms energy: -112.306711 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -281.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.176277 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.264 local terms energy: -93.520054 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -276.108531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.108531 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.896 local terms energy: -90.281745 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -152.263909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.263909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.263909 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.105 local terms energy: -94.482910 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -116.208006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.208006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.208006 (E_RNA) where: Base-Base interactions energy: -51.570 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.220 local terms energy: -64.417740 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -405.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.431487 (E_RNA) where: Base-Base interactions energy: -276.087 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.353 local terms energy: -128.991084 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -34.745 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: 212 Temperature: 0.950000 Total energy: -386.659989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.659989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.659989 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.299 local terms energy: -128.940902 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -383.471583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.471583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.471583 (E_RNA) where: Base-Base interactions energy: -267.417 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.649 local terms energy: -115.405764 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -35.537 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -354.686191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686191 (E_RNA) where: Base-Base interactions energy: -245.011 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.213 local terms energy: -109.461800 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -28.153 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -356.259047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.259047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.259047 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.790 local terms energy: -118.753073 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -32.654 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -366.749434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.749434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.749434 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.414 local terms energy: -118.881921 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -305.895654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.895654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.895654 (E_RNA) where: Base-Base interactions energy: -197.435 where: short stacking energy: -86.779 Base-Backbone interact. energy: 1.266 local terms energy: -109.726356 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -291.498618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.498618 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -82.084 Base-Backbone interact. energy: -0.029 local terms energy: -109.649463 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -119.950481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.950481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.950481 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.536 local terms energy: -72.450980 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -14.585 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -126.557445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.557445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.557445 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.724 local terms energy: -77.991371 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -5.275 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -407.215026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.215026 (E_RNA) where: Base-Base interactions energy: -272.220 where: short stacking energy: -115.416 Base-Backbone interact. energy: 0.160 local terms energy: -135.155269 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -394.306002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306002 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.607 local terms energy: -114.935449 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -35.007 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -376.427226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.427226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.427226 (E_RNA) where: Base-Base interactions energy: -262.076 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.062 local terms energy: -114.288649 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -378.652613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652613 (E_RNA) where: Base-Base interactions energy: -251.303 where: short stacking energy: -116.117 Base-Backbone interact. energy: 0.549 local terms energy: -127.898752 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -351.004791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.004791 (E_RNA) where: Base-Base interactions energy: -246.118 where: short stacking energy: -100.516 Base-Backbone interact. energy: 0.136 local terms energy: -105.021913 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -336.191547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.191547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.191547 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.164 local terms energy: -108.564830 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -312.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.941904 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.167 local terms energy: -108.359470 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.541 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: 213 Temperature: 1.250000 Total energy: -123.394731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394731 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -41.586 Base-Backbone interact. energy: 0.566 local terms energy: -78.997899 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.757 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -274.613553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.613553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.613553 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.981 local terms energy: -100.003587 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -108.364003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.364003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.364003 (E_RNA) where: Base-Base interactions energy: -43.994 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.231 local terms energy: -64.139193 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -397.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.544794 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.456 local terms energy: -131.691799 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -406.181958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.181958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.181958 (E_RNA) where: Base-Base interactions energy: -274.587 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.335 local terms energy: -131.259750 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -34.134 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -380.610917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.610917 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.108 local terms energy: -128.267609 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -34.217 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -369.525124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.525124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.525124 (E_RNA) where: Base-Base interactions energy: -250.548 where: short stacking energy: -112.493 Base-Backbone interact. energy: 0.446 local terms energy: -119.422547 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.066 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -325.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531299 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.593 local terms energy: -114.064854 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -349.393378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.393378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.393378 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.728 local terms energy: -114.056759 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -33.995 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: 214 Temperature: 1.200000 Total energy: -308.521453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521453 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.179 local terms energy: -99.011050 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -121.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.966684 (E_RNA) where: Base-Base interactions energy: -49.446 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.127 local terms energy: -72.393931 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -283.201050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.201050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.201050 (E_RNA) where: Base-Base interactions energy: -186.946 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.671 local terms energy: -95.584062 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -108.245352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245352 (E_RNA) where: Base-Base interactions energy: -27.817 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.695 local terms energy: -79.732752 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -404.581238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.581238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.581238 (E_RNA) where: Base-Base interactions energy: -277.691 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.648 local terms energy: -126.242220 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -390.532653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.532653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532653 (E_RNA) where: Base-Base interactions energy: -265.144 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.329 local terms energy: -125.059194 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -380.552267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.552267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.552267 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.281 local terms energy: -127.279136 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -386.204546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.204546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.204546 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.656 local terms energy: -113.967851 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -31.673 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -311.198885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.198885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.198885 (E_RNA) where: Base-Base interactions energy: -198.444 where: short stacking energy: -88.495 Base-Backbone interact. energy: -0.871 local terms energy: -111.884199 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.229 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -328.667826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.667826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.667826 (E_RNA) where: Base-Base interactions energy: -228.915 where: short stacking energy: -88.663 Base-Backbone interact. energy: 0.628 local terms energy: -100.381424 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -335.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.766443 (E_RNA) where: Base-Base interactions energy: -234.124 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.733 local terms energy: -100.909009 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -274.822606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.822606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.822606 (E_RNA) where: Base-Base interactions energy: -180.255 where: short stacking energy: -73.717 Base-Backbone interact. energy: -1.381 local terms energy: -93.186412 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -16.904 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -118.055516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.055516 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.749 local terms energy: -68.041678 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -116.379815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.379815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.379815 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.501 local terms energy: -71.530019 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -7.980 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -404.343800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.343800 (E_RNA) where: Base-Base interactions energy: -263.317 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.911 local terms energy: -140.115132 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -42.146 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.696395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.696395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.696395 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.035 local terms energy: -120.389505 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -390.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.607494 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.519 local terms energy: -126.583011 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -33.050 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: 216 Temperature: 1.050000 Total energy: -385.876989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876989 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -124.655 Base-Backbone interact. energy: 0.959 local terms energy: -119.969066 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.800 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: 216 Temperature: 1.100000 Total energy: -357.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.454006 (E_RNA) where: Base-Base interactions energy: -247.317 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.441 local terms energy: -109.696037 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -311.686673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686673 (E_RNA) where: Base-Base interactions energy: -195.862 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.425 local terms energy: -115.400306 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -22.851 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -359.495189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495189 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.105 local terms energy: -117.734924 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -272.882139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.882139 (E_RNA) where: Base-Base interactions energy: -168.113 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.143 local terms energy: -104.626449 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -21.554 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -118.507175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.507175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.507175 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.217 local terms energy: -75.226309 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -110.820102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.820102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.820102 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -26.415 Base-Backbone interact. energy: -0.975 local terms energy: -63.539606 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -17.041 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -407.897066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.897066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.897066 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -122.421 Base-Backbone interact. energy: -1.217 local terms energy: -138.123945 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -399.148210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.148210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.148210 (E_RNA) where: Base-Base interactions energy: -273.057 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.309 local terms energy: -125.782010 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -376.972866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.972866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.972866 (E_RNA) where: Base-Base interactions energy: -248.659 where: short stacking energy: -103.935 Base-Backbone interact. energy: 0.089 local terms energy: -128.403474 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -339.494376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.494376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.494376 (E_RNA) where: Base-Base interactions energy: -242.318 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.186 local terms energy: -96.990309 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -369.175237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.175237 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.033 local terms energy: -117.381651 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -34.183 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -333.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942104 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -89.539 Base-Backbone interact. energy: 0.558 local terms energy: -107.751978 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -302.584252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.584252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.584252 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.290 local terms energy: -101.737906 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -232.740031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.740031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.740031 (E_RNA) where: Base-Base interactions energy: -135.419 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.883 local terms energy: -96.438065 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -120.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.216662 (E_RNA) where: Base-Base interactions energy: -50.703 where: short stacking energy: -50.112 Base-Backbone interact. energy: 2.663 local terms energy: -72.175963 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -114.197605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.197605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.197605 (E_RNA) where: Base-Base interactions energy: -33.792 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.464 local terms energy: -79.941621 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -12.888 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -397.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.302000 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.589 local terms energy: -130.833558 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -36.236 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -395.332258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332258 (E_RNA) where: Base-Base interactions energy: -271.861 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.126 local terms energy: -123.345375 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -33.630 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -375.480787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.480787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.480787 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.067 local terms energy: -115.258441 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -361.100753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100753 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -105.684 Base-Backbone interact. energy: 0.328 local terms energy: -112.455466 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -33.814 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: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -355.756395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.756395 (E_RNA) where: Base-Base interactions energy: -243.593 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.139 local terms energy: -112.024243 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -30.940 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -347.631280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.631280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.631280 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.374 local terms energy: -109.698019 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -287.047338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.047338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047338 (E_RNA) where: Base-Base interactions energy: -189.590 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.634 local terms energy: -96.823673 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -212.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.915351 (E_RNA) where: Base-Base interactions energy: -115.866 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.312 local terms energy: -96.737880 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -115.334334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334334 (E_RNA) where: Base-Base interactions energy: -34.152 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.478 local terms energy: -80.704853 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -111.537806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537806 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.107 local terms energy: -65.803176 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -401.334743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.334743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.334743 (E_RNA) where: Base-Base interactions energy: -270.966 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.206 local terms energy: -130.162549 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.456 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -406.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.392977 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.009 local terms energy: -128.462776 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -387.818850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818850 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.013 local terms energy: -122.826428 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -37.454 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -377.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712009 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.601 local terms energy: -114.446577 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -360.539135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.539135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.539135 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.169 local terms energy: -109.931742 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -357.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.767734 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -102.890 Base-Backbone interact. energy: 1.066 local terms energy: -109.937291 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -302.635322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.635322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.635322 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.097 local terms energy: -104.225203 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -215.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.399254 (E_RNA) where: Base-Base interactions energy: -115.346 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.689 local terms energy: -99.364571 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -132.456672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.456672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.456672 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -48.603 Base-Backbone interact. energy: 2.345 local terms energy: -75.419359 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.284641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.284641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.284641 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -28.532 Base-Backbone interact. energy: 1.613 local terms energy: -71.467575 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -418.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.687815 (E_RNA) where: Base-Base interactions energy: -282.665 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.004 local terms energy: -136.018734 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.130 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -391.456737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456737 (E_RNA) where: Base-Base interactions energy: -275.276 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.004 local terms energy: -116.177065 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -33.412 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -375.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.766712 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.147 local terms energy: -127.896849 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -389.583106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583106 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -118.822 Base-Backbone interact. energy: 1.638 local terms energy: -130.066046 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -34.358 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: 220 Temperature: 1.100000 Total energy: -381.314817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314817 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.089 local terms energy: -124.539915 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -37.889 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -353.972949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.972949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.972949 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.661 local terms energy: -105.492952 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.599 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -285.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.801905 (E_RNA) where: Base-Base interactions energy: -185.516 where: short stacking energy: -84.857 Base-Backbone interact. energy: 0.228 local terms energy: -100.513973 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -147.819746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819746 (E_RNA) where: Base-Base interactions energy: -56.761 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.296 local terms energy: -90.763435 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -129.290305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.290305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.290305 (E_RNA) where: Base-Base interactions energy: -61.495 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.337 local terms energy: -67.457896 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -8.588 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.635029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.635029 (E_RNA) where: Base-Base interactions energy: -35.469 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.112 local terms energy: -72.053862 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -401.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.668611 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.017 local terms energy: -129.318814 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -396.136431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.136431 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.843 local terms energy: -134.425503 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -372.614464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614464 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -117.137 Base-Backbone interact. energy: 1.424 local terms energy: -121.319592 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.286 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: 221 Temperature: 1.050000 Total energy: -373.317010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.317010 (E_RNA) where: Base-Base interactions energy: -251.365 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.284 local terms energy: -121.668747 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -375.708657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.708657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.708657 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -121.874 Base-Backbone interact. energy: 1.331 local terms energy: -130.476952 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -356.108548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108548 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.772 local terms energy: -96.510391 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -266.005167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.005167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.005167 (E_RNA) where: Base-Base interactions energy: -170.436 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.160 local terms energy: -95.409106 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -149.794859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.794859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.794859 (E_RNA) where: Base-Base interactions energy: -75.763 where: short stacking energy: -59.127 Base-Backbone interact. energy: -0.338 local terms energy: -73.693929 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -130.588223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.588223 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -42.872 Base-Backbone interact. energy: 0.380 local terms energy: -79.692703 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -111.624990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624990 (E_RNA) where: Base-Base interactions energy: -34.556 where: short stacking energy: -24.874 Base-Backbone interact. energy: 1.313 local terms energy: -78.381968 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -401.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.694369 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.433 local terms energy: -126.151317 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.456 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -396.793835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793835 (E_RNA) where: Base-Base interactions energy: -266.370 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.004 local terms energy: -130.419140 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -37.416 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -371.029715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.029715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.029715 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -107.652 Base-Backbone interact. energy: 0.652 local terms energy: -122.387187 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -378.569627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569627 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.106 local terms energy: -133.309030 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -361.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429273 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.103 local terms energy: -117.319662 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -29.650 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -365.675722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.675722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.675722 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.318 local terms energy: -115.465698 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -276.657969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.657969 (E_RNA) where: Base-Base interactions energy: -184.661 where: short stacking energy: -78.967 Base-Backbone interact. energy: 0.327 local terms energy: -92.323723 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -126.743853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.743853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.743853 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.274 local terms energy: -65.745164 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -118.075865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.075865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.075865 (E_RNA) where: Base-Base interactions energy: -42.472 where: short stacking energy: -34.052 Base-Backbone interact. energy: -0.293 local terms energy: -75.311061 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -108.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291387 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.208 local terms energy: -62.923013 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -405.716930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.716930 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.052 local terms energy: -127.985771 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.224 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -400.435553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.435553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.435553 (E_RNA) where: Base-Base interactions energy: -267.693 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.011 local terms energy: -132.730648 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -40.721 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -376.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849884 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.145 local terms energy: -120.346540 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -367.737526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737526 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -107.424 Base-Backbone interact. energy: 0.177 local terms energy: -112.553711 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -348.555081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555081 (E_RNA) where: Base-Base interactions energy: -236.337 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.018 local terms energy: -112.200053 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -358.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891272 (E_RNA) where: Base-Base interactions energy: -241.333 where: short stacking energy: -103.552 Base-Backbone interact. energy: 0.566 local terms energy: -118.124961 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.637 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -290.615410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.615410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615410 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -81.777 Base-Backbone interact. energy: 0.891 local terms energy: -109.100830 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -21.007 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -140.072335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.072335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.072335 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.619 local terms energy: -80.609812 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -117.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.864187 (E_RNA) where: Base-Base interactions energy: -48.258 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.434 local terms energy: -69.172109 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -97.928599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.928599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928599 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.552 local terms energy: -65.672290 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -401.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.813031 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.113 local terms energy: -128.769327 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -405.058446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.058446 (E_RNA) where: Base-Base interactions energy: -272.934 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.165 local terms energy: -131.959316 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.997 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -398.404832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404832 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.211 local terms energy: -124.874153 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -363.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.303016 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.120 local terms energy: -127.756981 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.133 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -360.491321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491321 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.099 local terms energy: -121.297686 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.371 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -364.160930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.160930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.160930 (E_RNA) where: Base-Base interactions energy: -234.055 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.662 local terms energy: -129.443169 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -290.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.455471 (E_RNA) where: Base-Base interactions energy: -180.948 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.145 local terms energy: -109.362087 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -139.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.624007 (E_RNA) where: Base-Base interactions energy: -57.493 where: short stacking energy: -52.759 Base-Backbone interact. energy: 1.094 local terms energy: -83.225296 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -113.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.531660 (E_RNA) where: Base-Base interactions energy: -37.935 where: short stacking energy: -32.501 Base-Backbone interact. energy: 0.568 local terms energy: -76.164160 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -111.886748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.886748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.886748 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.090 local terms energy: -77.655409 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -405.871771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.871771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.871771 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -116.827 Base-Backbone interact. energy: 0.175 local terms energy: -130.974939 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -396.381987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.381987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.381987 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.042 local terms energy: -124.199423 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -33.936 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -394.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886983 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.921 local terms energy: -129.177525 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -40.186 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -378.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195318 (E_RNA) where: Base-Base interactions energy: -252.668 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.229 local terms energy: -125.299153 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -34.409 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -363.604215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604215 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.169 local terms energy: -109.459791 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.806 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -359.495750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495750 (E_RNA) where: Base-Base interactions energy: -249.703 where: short stacking energy: -106.781 Base-Backbone interact. energy: 0.207 local terms energy: -109.999649 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -276.538945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.538945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.538945 (E_RNA) where: Base-Base interactions energy: -179.924 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.730 local terms energy: -95.885014 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -125.012404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.012404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.012404 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -23.315 Base-Backbone interact. energy: -1.011 local terms energy: -81.744491 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -11.062 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -121.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.402205 (E_RNA) where: Base-Base interactions energy: -41.130 where: short stacking energy: -31.706 Base-Backbone interact. energy: -0.255 local terms energy: -80.017316 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.269490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.269490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.269490 (E_RNA) where: Base-Base interactions energy: -32.861 where: short stacking energy: -9.627 Base-Backbone interact. energy: -0.313 local terms energy: -76.096096 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: 3.478 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -400.939844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.939844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.939844 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.039 local terms energy: -125.207830 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.120 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -405.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.777072 (E_RNA) where: Base-Base interactions energy: -273.249 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.000 local terms energy: -132.528149 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -34.240 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -392.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534486 (E_RNA) where: Base-Base interactions energy: -270.862 where: short stacking energy: -117.135 Base-Backbone interact. energy: 1.201 local terms energy: -122.873130 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -32.303 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -385.964474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964474 (E_RNA) where: Base-Base interactions energy: -263.706 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.620 local terms energy: -121.638201 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -38.756 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -361.077138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.077138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077138 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.707 local terms energy: -109.199589 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.506 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -361.778247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.778247 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -95.820 Base-Backbone interact. energy: 0.049 local terms energy: -113.877033 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -294.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.093126 (E_RNA) where: Base-Base interactions energy: -190.053 where: short stacking energy: -91.500 Base-Backbone interact. energy: -0.931 local terms energy: -103.109120 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -161.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.768915 (E_RNA) where: Base-Base interactions energy: -96.295 where: short stacking energy: -45.014 Base-Backbone interact. energy: -0.514 local terms energy: -64.960463 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -117.446264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.446264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.446264 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -33.262 Base-Backbone interact. energy: 0.089 local terms energy: -81.492635 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.377224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.377224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.377224 (E_RNA) where: Base-Base interactions energy: -58.882 where: short stacking energy: -32.976 Base-Backbone interact. energy: 0.227 local terms energy: -57.722289 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: 1.005 tors. eta vs tors. theta energy: 5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -399.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259796 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.040 local terms energy: -129.126186 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.298 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -399.396389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396389 (E_RNA) where: Base-Base interactions energy: -283.316 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.368 local terms energy: -115.711750 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -38.108 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -382.410127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.410127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.410127 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.116 local terms energy: -129.307792 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -365.124309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.124309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.124309 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -102.979 Base-Backbone interact. energy: -0.246 local terms energy: -119.043083 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -377.806121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.806121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.806121 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -108.104 Base-Backbone interact. energy: 0.943 local terms energy: -121.491978 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.172 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -324.494041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.494041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.494041 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -103.612 Base-Backbone interact. energy: 0.371 local terms energy: -109.842605 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -298.412460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.412460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.412460 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.579 local terms energy: -103.954491 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -131.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.568610 (E_RNA) where: Base-Base interactions energy: -54.034 where: short stacking energy: -44.222 Base-Backbone interact. energy: 1.069 local terms energy: -78.602825 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -163.020084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.020084 (E_RNA) where: Base-Base interactions energy: -89.134 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.457 local terms energy: -73.429308 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -121.196292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196292 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -48.385 Base-Backbone interact. energy: 1.251 local terms energy: -62.030336 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -409.655072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.655072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.655072 (E_RNA) where: Base-Base interactions energy: -273.695 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.177 local terms energy: -135.782694 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -38.299 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -391.739304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.739304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.739304 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.134 local terms energy: -119.393671 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -394.420559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.420559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.420559 (E_RNA) where: Base-Base interactions energy: -265.718 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.529 local terms energy: -128.172740 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.834 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -366.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.347922 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.997 local terms energy: -113.196478 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -373.054392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.054392 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.027 local terms energy: -131.088146 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -37.339 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -334.287716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.287716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.287716 (E_RNA) where: Base-Base interactions energy: -225.721 where: short stacking energy: -85.313 Base-Backbone interact. energy: -0.256 local terms energy: -108.311086 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -22.853 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -292.844129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.844129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.844129 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.848 local terms energy: -100.849747 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.920 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -129.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.452955 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -36.826 Base-Backbone interact. energy: -1.877 local terms energy: -77.705784 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -169.980286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.980286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.980286 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.389 local terms energy: -73.567415 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -11.087 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -129.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334178 (E_RNA) where: Base-Base interactions energy: -44.117 where: short stacking energy: -39.478 Base-Backbone interact. energy: 0.901 local terms energy: -86.118205 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -402.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.081262 (E_RNA) where: Base-Base interactions energy: -275.857 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.088 local terms energy: -126.135807 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -396.479804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479804 (E_RNA) where: Base-Base interactions energy: -270.113 where: short stacking energy: -112.486 Base-Backbone interact. energy: -1.021 local terms energy: -125.346253 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -382.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.760335 (E_RNA) where: Base-Base interactions energy: -261.654 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.333 local terms energy: -120.772874 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -368.387046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.387046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387046 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.173 local terms energy: -122.862634 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -367.584872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.584872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584872 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.153 local terms energy: -110.407477 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -309.150066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.150066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.150066 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.227 local terms energy: -107.693818 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -272.056208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.056208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.056208 (E_RNA) where: Base-Base interactions energy: -179.793 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.362 local terms energy: -91.901356 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -180.430564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.430564 (E_RNA) where: Base-Base interactions energy: -109.770 where: short stacking energy: -46.873 Base-Backbone interact. energy: -0.280 local terms energy: -70.380738 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.192 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -130.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.906988 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.074 local terms energy: -78.928581 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -126.412026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.412026 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.272 local terms energy: -78.703278 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -403.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278962 (E_RNA) where: Base-Base interactions energy: -270.684 where: short stacking energy: -110.644 Base-Backbone interact. energy: -2.010 local terms energy: -130.584920 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -37.830 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -402.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.404090 (E_RNA) where: Base-Base interactions energy: -280.266 where: short stacking energy: -120.379 Base-Backbone interact. energy: 0.032 local terms energy: -122.170210 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -391.179330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.179330 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.103 local terms energy: -125.180879 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -40.970 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -370.428867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428867 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -98.047 Base-Backbone interact. energy: -0.247 local terms energy: -122.646652 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -356.701877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.701877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701877 (E_RNA) where: Base-Base interactions energy: -240.811 where: short stacking energy: -101.131 Base-Backbone interact. energy: 1.381 local terms energy: -117.271902 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.191 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -338.125776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.125776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125776 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.711 local terms energy: -109.517027 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -27.910 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: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -283.637190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.637190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637190 (E_RNA) where: Base-Base interactions energy: -182.385 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.114 local terms energy: -101.137656 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.709 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -224.519819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.519819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.519819 (E_RNA) where: Base-Base interactions energy: -126.314 where: short stacking energy: -64.118 Base-Backbone interact. energy: -1.499 local terms energy: -96.706800 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -112.564977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564977 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.306 local terms energy: -74.587628 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: 4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -122.450117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.450117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.450117 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.304 local terms energy: -66.003751 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -398.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.915047 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -116.338 Base-Backbone interact. energy: -0.338 local terms energy: -122.653238 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -397.291922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.291922 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.571 local terms energy: -133.402280 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -390.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679338 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.758 local terms energy: -121.528354 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -383.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.628550 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.455 local terms energy: -128.074506 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -355.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.817747 (E_RNA) where: Base-Base interactions energy: -236.330 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.298 local terms energy: -119.190171 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -346.568468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.568468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.568468 (E_RNA) where: Base-Base interactions energy: -240.315 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.203 local terms energy: -106.050422 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -28.814 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -284.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.479267 (E_RNA) where: Base-Base interactions energy: -185.450 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.191 local terms energy: -98.838808 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.946 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -214.900788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900788 (E_RNA) where: Base-Base interactions energy: -124.045 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.236 local terms energy: -90.620081 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -121.895146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.895146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.895146 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.576 local terms energy: -74.832192 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.233 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -149.983988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.983988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.983988 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.490 local terms energy: -75.345492 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -405.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.469531 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.005 local terms energy: -135.845440 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -398.862896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.862896 (E_RNA) where: Base-Base interactions energy: -264.277 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.028 local terms energy: -134.557623 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.135 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -395.380472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.380472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.380472 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.636 local terms energy: -139.109429 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -38.970 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -367.719771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.719771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.719771 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.028 local terms energy: -121.072634 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -345.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.118061 (E_RNA) where: Base-Base interactions energy: -233.055 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.774 local terms energy: -111.289876 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.494 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -340.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.729971 (E_RNA) where: Base-Base interactions energy: -231.835 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.564 local terms energy: -108.330730 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -314.640024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640024 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -97.577 Base-Backbone interact. energy: 0.210 local terms energy: -117.906567 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -217.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.734680 (E_RNA) where: Base-Base interactions energy: -131.738 where: short stacking energy: -54.287 Base-Backbone interact. energy: -0.506 local terms energy: -85.490837 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -222.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.344220 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.257 local terms energy: -85.210480 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -114.432379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.432379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.432379 (E_RNA) where: Base-Base interactions energy: -31.896 where: short stacking energy: -26.346 Base-Backbone interact. energy: -0.239 local terms energy: -82.297619 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -401.674852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.674852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.674852 (E_RNA) where: Base-Base interactions energy: -266.893 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.012 local terms energy: -134.768909 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -33.720 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -393.123390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.123390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.123390 (E_RNA) where: Base-Base interactions energy: -274.431 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.661 local terms energy: -118.031083 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -372.921354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921354 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.254 local terms energy: -118.441539 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -29.100 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -356.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.191450 (E_RNA) where: Base-Base interactions energy: -241.843 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.428 local terms energy: -113.920057 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -374.635498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.635498 (E_RNA) where: Base-Base interactions energy: -251.839 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.005 local terms energy: -122.791671 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -314.652527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652527 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -95.034 Base-Backbone interact. energy: 0.216 local terms energy: -107.774244 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -23.348 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -323.062406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062406 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.789 local terms energy: -100.503278 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -9.614 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -267.149930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.149930 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.158 local terms energy: -93.233749 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -19.777 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -240.086194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.086194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086194 (E_RNA) where: Base-Base interactions energy: -151.320 where: short stacking energy: -62.765 Base-Backbone interact. energy: -1.057 local terms energy: -87.709162 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -122.636032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.636032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.636032 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.371 local terms energy: -67.061202 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 1.373 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -400.498319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.498319 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.411 local terms energy: -130.714318 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -393.430565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430565 (E_RNA) where: Base-Base interactions energy: -270.781 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.032 local terms energy: -122.617454 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.477 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -364.877467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877467 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.613 local terms energy: -110.242043 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -30.964 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -335.996549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.996549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.996549 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.143 local terms energy: -105.134835 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -368.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373092 (E_RNA) where: Base-Base interactions energy: -245.236 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.035 local terms energy: -123.101609 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -318.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838423 (E_RNA) where: Base-Base interactions energy: -218.222 where: short stacking energy: -90.520 Base-Backbone interact. energy: -0.002 local terms energy: -100.613843 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -290.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994751 (E_RNA) where: Base-Base interactions energy: -183.109 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.163 local terms energy: -107.723126 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.867 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -273.849420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.849420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.849420 (E_RNA) where: Base-Base interactions energy: -172.535 where: short stacking energy: -66.950 Base-Backbone interact. energy: 0.185 local terms energy: -101.499339 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -16.103 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -134.879912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.879912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.879912 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.326 local terms energy: -82.023185 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -16.615 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -120.635878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.635878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.635878 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -29.307 Base-Backbone interact. energy: 0.647 local terms energy: -78.540262 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -404.327224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.327224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.327224 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.007 local terms energy: -132.327775 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -386.095165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095165 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.033 local terms energy: -128.277889 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.178 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -375.582107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.582107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582107 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.037 local terms energy: -119.372247 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -35.681 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -376.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326717 (E_RNA) where: Base-Base interactions energy: -250.793 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.234 local terms energy: -125.299930 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -28.384 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -347.864645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864645 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.867 local terms energy: -108.152024 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -306.722493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.722493 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.035 local terms energy: -106.798268 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -304.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.598481 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.456 local terms energy: -96.892380 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -302.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.046201 (E_RNA) where: Base-Base interactions energy: -186.356 where: short stacking energy: -86.185 Base-Backbone interact. energy: 0.191 local terms energy: -115.881924 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -117.936642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936642 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -29.915 Base-Backbone interact. energy: 0.079 local terms energy: -82.772303 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -126.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.379032 (E_RNA) where: Base-Base interactions energy: -50.011 where: short stacking energy: -46.815 Base-Backbone interact. energy: -0.233 local terms energy: -76.134913 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -412.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.638233 (E_RNA) where: Base-Base interactions energy: -283.777 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.004 local terms energy: -128.857260 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -39.536 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -375.887449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.887449 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.191 local terms energy: -123.003246 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -392.809378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.809378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.809378 (E_RNA) where: Base-Base interactions energy: -268.132 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.036 local terms energy: -124.641331 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -358.725452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725452 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.440 local terms energy: -111.177683 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -25.534 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -367.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416777 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -98.363 Base-Backbone interact. energy: 0.454 local terms energy: -118.950194 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -29.732 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -302.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.166012 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.482 local terms energy: -114.834451 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -293.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.748745 (E_RNA) where: Base-Base interactions energy: -188.087 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.347 local terms energy: -105.314146 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.336 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -267.134511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.134511 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -84.323 Base-Backbone interact. energy: 0.854 local terms energy: -93.898576 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -117.471526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.471526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471526 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.390 local terms energy: -79.660455 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -126.963233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.963233 (E_RNA) where: Base-Base interactions energy: -50.754 where: short stacking energy: -25.970 Base-Backbone interact. energy: -0.732 local terms energy: -75.476662 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -399.987716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.987716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.987716 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.164 local terms energy: -129.863445 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -392.179923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179923 (E_RNA) where: Base-Base interactions energy: -265.876 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.107 local terms energy: -126.196284 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -385.617368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.617368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617368 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.102 local terms energy: -123.760176 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -378.239268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.239268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.239268 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.603 local terms energy: -121.372076 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -369.682920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682920 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.389 local terms energy: -121.590597 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.014 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -298.934813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934813 (E_RNA) where: Base-Base interactions energy: -191.018 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.085 local terms energy: -107.831436 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -25.656 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -293.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.770992 (E_RNA) where: Base-Base interactions energy: -199.008 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.333 local terms energy: -94.430167 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -272.227317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.227317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.227317 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.828 local terms energy: -101.479847 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -126.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.931826 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -44.842 Base-Backbone interact. energy: 0.719 local terms energy: -82.314787 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -125.592740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.592740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.592740 (E_RNA) where: Base-Base interactions energy: -54.995 where: short stacking energy: -53.689 Base-Backbone interact. energy: 1.016 local terms energy: -71.613613 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -3.894 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -400.940276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.940276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.940276 (E_RNA) where: Base-Base interactions energy: -273.684 where: short stacking energy: -105.180 Base-Backbone interact. energy: -1.072 local terms energy: -126.184094 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -38.303 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -399.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.075404 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.007 local terms energy: -128.602700 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -378.072205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072205 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.453 local terms energy: -124.413427 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -352.852430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.852430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.852430 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.831 local terms energy: -121.463109 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -28.301 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -368.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.783413 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.124 local terms energy: -122.144188 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.284 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -298.798791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.798791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.798791 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.605 local terms energy: -111.205995 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -282.032503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.032503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.032503 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -86.565 Base-Backbone interact. energy: -0.107 local terms energy: -101.786627 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -312.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.080639 (E_RNA) where: Base-Base interactions energy: -208.087 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.816 local terms energy: -103.177710 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -109.868323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.868323 (E_RNA) where: Base-Base interactions energy: -28.488 where: short stacking energy: -22.181 Base-Backbone interact. energy: -0.201 local terms energy: -81.179569 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -119.389315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389315 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.359 local terms energy: -74.713114 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 9.208 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: 239 Temperature: 0.900000 Total energy: -406.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.346047 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.002 local terms energy: -132.285903 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.744 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -392.025241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025241 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.224 local terms energy: -128.817483 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -34.410 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: 239 Temperature: 1.000000 Total energy: -372.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504506 (E_RNA) where: Base-Base interactions energy: -269.028 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.527 local terms energy: -102.949425 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -36.366 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -348.818057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.818057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.818057 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.222 local terms energy: -114.779640 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -366.568463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.568463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.568463 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.030 local terms energy: -110.872783 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -298.816980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.816980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.816980 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -90.040 Base-Backbone interact. energy: 0.155 local terms energy: -107.657322 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -304.453636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.453636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.453636 (E_RNA) where: Base-Base interactions energy: -195.790 where: short stacking energy: -80.120 Base-Backbone interact. energy: 0.335 local terms energy: -108.998855 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -307.815694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.815694 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.428 local terms energy: -101.779546 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -25.608 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -126.646638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.646638 (E_RNA) where: Base-Base interactions energy: -46.205 where: short stacking energy: -39.605 Base-Backbone interact. energy: 2.464 local terms energy: -82.905430 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -106.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.031031 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -24.448 Base-Backbone interact. energy: -0.280 local terms energy: -75.021454 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -399.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722709 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.505 local terms energy: -132.467597 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.371 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -397.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803501 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.756 local terms energy: -122.094586 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -358.654274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.654274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.654274 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.936 local terms energy: -137.573783 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -354.221973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.221973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221973 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.230 local terms energy: -120.937607 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -385.919064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919064 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.009 local terms energy: -119.644986 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -34.207 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -299.496367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.496367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.496367 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.667 local terms energy: -116.161557 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -295.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.768529 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.072 local terms energy: -104.629867 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -301.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.759250 (E_RNA) where: Base-Base interactions energy: -196.277 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.152 local terms energy: -105.330479 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -118.881934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.881934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.881934 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.100 local terms energy: -79.560964 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -117.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.375255 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.489 local terms energy: -72.340216 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.044 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -407.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.106090 (E_RNA) where: Base-Base interactions energy: -286.177 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.064 local terms energy: -120.864575 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -390.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174806 (E_RNA) where: Base-Base interactions energy: -269.844 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.708 local terms energy: -119.622515 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -370.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.656798 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -99.223 Base-Backbone interact. energy: -0.020 local terms energy: -120.569747 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -371.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.528694 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.053 local terms energy: -126.345709 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -31.378 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -341.833559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.833559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.833559 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.147 local terms energy: -117.315784 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -284.208991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208991 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.714 local terms energy: -111.532510 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -333.400212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.400212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.400212 (E_RNA) where: Base-Base interactions energy: -216.001 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.008 local terms energy: -117.391437 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -333.974463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.974463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974463 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.065 local terms energy: -115.025528 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -117.563526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.563526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.563526 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -39.962 Base-Backbone interact. energy: 0.364 local terms energy: -75.655845 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -120.633481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.633481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.633481 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -32.288 Base-Backbone interact. energy: -0.300 local terms energy: -62.993222 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -1.228 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -397.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.527095 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.163 local terms energy: -115.746040 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -409.364785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.364785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.364785 (E_RNA) where: Base-Base interactions energy: -281.502 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.417 local terms energy: -127.445838 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -372.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.613817 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -109.821 Base-Backbone interact. energy: 0.671 local terms energy: -125.448904 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -364.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.227361 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -106.256 Base-Backbone interact. energy: -1.322 local terms energy: -112.363119 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -372.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155957 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -106.271 Base-Backbone interact. energy: -0.188 local terms energy: -125.859855 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -320.430204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.430204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430204 (E_RNA) where: Base-Base interactions energy: -198.353 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.674 local terms energy: -121.404017 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -297.865496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.865496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.865496 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -88.609 Base-Backbone interact. energy: -1.485 local terms energy: -101.067782 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -24.092 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: 242 Temperature: 1.250000 Total energy: -253.940194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.940194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940194 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.038 local terms energy: -92.753839 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -18.546 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: 242 Temperature: 1.300000 Total energy: -120.646051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.646051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.646051 (E_RNA) where: Base-Base interactions energy: -53.509 where: short stacking energy: -35.839 Base-Backbone interact. energy: 1.458 local terms energy: -68.594579 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -122.137950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.137950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.137950 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -24.436 Base-Backbone interact. energy: 3.978 local terms energy: -70.551911 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -14.204 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -400.333930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.333930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.333930 (E_RNA) where: Base-Base interactions energy: -274.479 where: short stacking energy: -107.177 Base-Backbone interact. energy: -0.096 local terms energy: -125.758856 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -32.304 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -380.380213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380213 (E_RNA) where: Base-Base interactions energy: -260.326 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.100 local terms energy: -119.953665 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -402.972747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.972747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.972747 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -116.746 Base-Backbone interact. energy: 0.184 local terms energy: -132.951825 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -367.348529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.348529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.348529 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -111.331 Base-Backbone interact. energy: 0.403 local terms energy: -112.703928 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -355.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.613910 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.305 local terms energy: -107.364795 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -34.216 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -307.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578318 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.013 local terms energy: -109.423433 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -297.084971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084971 (E_RNA) where: Base-Base interactions energy: -190.448 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.097 local terms energy: -106.539256 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -11.621 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -298.466121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466121 (E_RNA) where: Base-Base interactions energy: -190.550 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.090 local terms energy: -107.825660 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -129.125024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.125024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.125024 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.228 local terms energy: -81.699781 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -1.733 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -117.588016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.588016 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -35.931 Base-Backbone interact. energy: 0.349 local terms energy: -65.037672 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: 1.193 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -393.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.761043 (E_RNA) where: Base-Base interactions energy: -264.870 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.092 local terms energy: -128.798549 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -35.076 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: 244 Temperature: 0.950000 Total energy: -384.572639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572639 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.220 local terms energy: -124.002694 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.213 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: 244 Temperature: 1.000000 Total energy: -385.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327615 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.004 local terms energy: -124.504322 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -33.089 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -376.774053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774053 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.371 local terms energy: -123.834221 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -35.510 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -359.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.542420 (E_RNA) where: Base-Base interactions energy: -228.033 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.253 local terms energy: -131.255835 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -339.863819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.863819 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.601 local terms energy: -118.583278 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -25.247 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -313.558585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.558585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.558585 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.028 local terms energy: -107.954619 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -262.990654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.990654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.990654 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.200 local terms energy: -99.590188 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -121.140725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.140725 (E_RNA) where: Base-Base interactions energy: -43.961 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.289 local terms energy: -76.890674 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -109.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.377397 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -29.015 Base-Backbone interact. energy: 0.358 local terms energy: -74.177417 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -394.382121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.382121 (E_RNA) where: Base-Base interactions energy: -267.576 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.085 local terms energy: -126.721372 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -385.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.025692 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -121.415 Base-Backbone interact. energy: 2.291 local terms energy: -125.709737 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -389.484130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.484130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484130 (E_RNA) where: Base-Base interactions energy: -262.183 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.113 local terms energy: -127.188558 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -348.788528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.788528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.788528 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -91.652 Base-Backbone interact. energy: 4.143 local terms energy: -103.232347 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -359.499907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.499907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499907 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -103.651 Base-Backbone interact. energy: 0.139 local terms energy: -105.704807 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -323.838178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.838178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.838178 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.272 local terms energy: -105.489021 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -308.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.960613 (E_RNA) where: Base-Base interactions energy: -194.195 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.467 local terms energy: -114.298284 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -285.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.797870 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.044 local terms energy: -104.982875 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -126.120040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.120040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.120040 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.098 local terms energy: -76.391737 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -120.984538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.984538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.984538 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -34.360 Base-Backbone interact. energy: -1.962 local terms energy: -79.511292 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -390.303161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303161 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -101.417 Base-Backbone interact. energy: 0.300 local terms energy: -136.044941 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -398.324660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.324660 (E_RNA) where: Base-Base interactions energy: -275.076 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.048 local terms energy: -123.201405 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -382.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104665 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.018 local terms energy: -131.671045 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -355.435345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.435345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435345 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.868 local terms energy: -108.898191 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -343.097139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.097139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.097139 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.390 local terms energy: -116.260267 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -32.183 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -351.779926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.779926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779926 (E_RNA) where: Base-Base interactions energy: -249.948 where: short stacking energy: -107.284 Base-Backbone interact. energy: 0.279 local terms energy: -102.111395 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -297.470024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.470024 (E_RNA) where: Base-Base interactions energy: -183.488 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.492 local terms energy: -113.489616 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -27.073 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -297.725189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.725189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.725189 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -79.334 Base-Backbone interact. energy: -1.127 local terms energy: -105.573615 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.503 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -137.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.471856 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.136 local terms energy: -87.825533 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -9.511 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -107.796183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796183 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.147 local terms energy: -66.094531 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -383.442841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.442841 (E_RNA) where: Base-Base interactions energy: -253.799 where: short stacking energy: -111.692 Base-Backbone interact. energy: 0.771 local terms energy: -130.415344 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -405.784464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.784464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.784464 (E_RNA) where: Base-Base interactions energy: -266.747 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.218 local terms energy: -138.819775 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.528 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: 247 Temperature: 1.000000 Total energy: -379.378146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378146 (E_RNA) where: Base-Base interactions energy: -247.081 where: short stacking energy: -103.216 Base-Backbone interact. energy: -1.555 local terms energy: -130.742740 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -377.224599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224599 (E_RNA) where: Base-Base interactions energy: -251.855 where: short stacking energy: -113.209 Base-Backbone interact. energy: -0.238 local terms energy: -125.131337 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -35.865 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -344.244987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.244987 (E_RNA) where: Base-Base interactions energy: -229.465 where: short stacking energy: -87.695 Base-Backbone interact. energy: 2.391 local terms energy: -117.170814 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -318.441022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.441022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.441022 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.359 local terms energy: -114.794201 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -27.419 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -353.716030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.716030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.716030 (E_RNA) where: Base-Base interactions energy: -236.857 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.383 local terms energy: -116.475795 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -33.725 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -265.307229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307229 (E_RNA) where: Base-Base interactions energy: -164.606 where: short stacking energy: -62.380 Base-Backbone interact. energy: -1.633 local terms energy: -99.068163 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -128.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272901 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -36.252 Base-Backbone interact. energy: 0.347 local terms energy: -83.253631 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -112.983202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.983202 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.061 local terms energy: -77.806385 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -404.370431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.370431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370431 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.402 local terms energy: -127.258532 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -39.661 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -392.209256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.209256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.209256 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.600 local terms energy: -123.876695 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -385.784229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.784229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.784229 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.045 local terms energy: -129.714696 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -393.397019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.397019 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.025 local terms energy: -127.385101 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -35.297 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: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -326.304093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.304093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.304093 (E_RNA) where: Base-Base interactions energy: -224.220 where: short stacking energy: -98.329 Base-Backbone interact. energy: 1.147 local terms energy: -103.231194 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.437 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -318.094949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.094949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.094949 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -91.245 Base-Backbone interact. energy: 1.971 local terms energy: -110.453528 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.459 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -281.887557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.887557 (E_RNA) where: Base-Base interactions energy: -192.558 where: short stacking energy: -82.897 Base-Backbone interact. energy: 0.125 local terms energy: -89.454885 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -18.797 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -287.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221029 (E_RNA) where: Base-Base interactions energy: -197.253 where: short stacking energy: -83.847 Base-Backbone interact. energy: 1.277 local terms energy: -91.244554 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -22.499 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -147.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.882629 (E_RNA) where: Base-Base interactions energy: -68.205 where: short stacking energy: -45.391 Base-Backbone interact. energy: 2.107 local terms energy: -81.784556 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -12.746 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -114.940253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.940253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.940253 (E_RNA) where: Base-Base interactions energy: -43.487 where: short stacking energy: -34.278 Base-Backbone interact. energy: -1.698 local terms energy: -69.754709 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -412.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.400871 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.001 local terms energy: -129.993457 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -402.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.561196 (E_RNA) where: Base-Base interactions energy: -279.497 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.831 local terms energy: -122.233111 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -33.254 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -371.363282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.363282 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.015 local terms energy: -124.271639 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -383.734794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.734794 (E_RNA) where: Base-Base interactions energy: -257.379 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.164 local terms energy: -126.192182 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -345.238484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.238484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.238484 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.759 local terms energy: -115.853429 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -304.729605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.729605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.729605 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.045 local terms energy: -103.938785 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -339.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.874570 (E_RNA) where: Base-Base interactions energy: -232.009 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.677 local terms energy: -107.188354 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -273.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328092 (E_RNA) where: Base-Base interactions energy: -177.972 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.175 local terms energy: -95.180863 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -21.768 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -122.842197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.842197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.842197 (E_RNA) where: Base-Base interactions energy: -53.611 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.371 local terms energy: -68.860480 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -121.086630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.086630 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.147 local terms energy: -61.620133 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -408.702649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.702649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.702649 (E_RNA) where: Base-Base interactions energy: -276.084 where: short stacking energy: -116.972 Base-Backbone interact. energy: -0.561 local terms energy: -132.057290 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -404.924988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.924988 (E_RNA) where: Base-Base interactions energy: -276.203 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.462 local terms energy: -128.259787 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -35.524 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: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -391.381143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381143 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -114.147 Base-Backbone interact. energy: 0.472 local terms energy: -127.449140 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -367.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908455 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -99.991 Base-Backbone interact. energy: 0.205 local terms energy: -125.037300 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -33.879 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -340.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.853439 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.702 local terms energy: -105.484917 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -318.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202819 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.453 local terms energy: -100.523984 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -312.334625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.334625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.334625 (E_RNA) where: Base-Base interactions energy: -209.090 where: short stacking energy: -85.390 Base-Backbone interact. energy: -1.897 local terms energy: -101.347818 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -236.194566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.194566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.194566 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -65.333 Base-Backbone interact. energy: 0.408 local terms energy: -82.818019 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -118.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.762043 (E_RNA) where: Base-Base interactions energy: -34.852 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.220 local terms energy: -83.690075 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -112.669727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.669727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.669727 (E_RNA) where: Base-Base interactions energy: -33.926 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.197 local terms energy: -78.546471 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: 1.476 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -409.603822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.603822 (E_RNA) where: Base-Base interactions energy: -282.976 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.074 local terms energy: -126.554044 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.593 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -392.741119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.741119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741119 (E_RNA) where: Base-Base interactions energy: -273.573 where: short stacking energy: -105.816 Base-Backbone interact. energy: -1.278 local terms energy: -117.890091 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -31.944 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -393.784638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.784638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.784638 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -108.875 Base-Backbone interact. energy: 0.052 local terms energy: -120.856609 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -363.408195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408195 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.220 local terms energy: -126.338439 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -345.292003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.292003 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.539 local terms energy: -112.522099 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -33.423 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -338.066330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.066330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.066330 (E_RNA) where: Base-Base interactions energy: -221.827 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.272 local terms energy: -115.967938 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -293.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613267 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.201 local terms energy: -112.976320 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -226.562434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.562434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.562434 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.684 local terms energy: -95.469687 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -123.816830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816830 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.398 local terms energy: -77.156314 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.421996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.421996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.421996 (E_RNA) where: Base-Base interactions energy: -34.786 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.551 local terms energy: -74.084967 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -414.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519389 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.002 local terms energy: -133.786968 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -399.756364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.756364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.756364 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -115.664 Base-Backbone interact. energy: -0.796 local terms energy: -132.862637 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -375.950636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950636 (E_RNA) where: Base-Base interactions energy: -269.444 where: short stacking energy: -100.330 Base-Backbone interact. energy: -1.563 local terms energy: -104.943917 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -25.424 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -367.285939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.285939 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.104 local terms energy: -118.602910 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -363.900799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.900799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.900799 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.015 local terms energy: -112.939207 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -32.012 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -352.748834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.748834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.748834 (E_RNA) where: Base-Base interactions energy: -236.212 where: short stacking energy: -102.833 Base-Backbone interact. energy: -1.302 local terms energy: -115.235611 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -26.964 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -286.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261863 (E_RNA) where: Base-Base interactions energy: -184.750 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.244 local terms energy: -101.267418 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -280.890335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.890335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.890335 (E_RNA) where: Base-Base interactions energy: -188.663 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.037 local terms energy: -92.190070 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -118.072926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.072926 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -43.999 Base-Backbone interact. energy: 2.421 local terms energy: -68.863590 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -135.915503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.915503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.915503 (E_RNA) where: Base-Base interactions energy: -57.132 where: short stacking energy: -46.825 Base-Backbone interact. energy: -0.935 local terms energy: -77.848538 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -2.343 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -407.972546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.972546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.972546 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.860 local terms energy: -136.342147 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -396.552623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.552623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.552623 (E_RNA) where: Base-Base interactions energy: -286.902 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.345 local terms energy: -109.305810 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -35.902 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: 253 Temperature: 1.000000 Total energy: -373.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004433 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.009 local terms energy: -119.127343 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -371.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.946619 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -109.954 Base-Backbone interact. energy: -0.228 local terms energy: -125.721316 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.606 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -359.453561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453561 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.005 local terms energy: -122.585790 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -337.836018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836018 (E_RNA) where: Base-Base interactions energy: -225.040 where: short stacking energy: -92.639 Base-Backbone interact. energy: 0.358 local terms energy: -113.154003 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.925 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -285.441057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.441057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.441057 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.070 local terms energy: -102.168324 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -292.364163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.364163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.364163 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.139 local terms energy: -107.936478 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -21.426 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: 253 Temperature: 1.300000 Total energy: -115.536295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.536295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.536295 (E_RNA) where: Base-Base interactions energy: -45.501 where: short stacking energy: -37.217 Base-Backbone interact. energy: 5.880 local terms energy: -75.915361 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -0.535 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -109.615511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.615511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.615511 (E_RNA) where: Base-Base interactions energy: -28.803 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.526 local terms energy: -80.285978 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -408.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.908127 (E_RNA) where: Base-Base interactions energy: -284.711 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.274 local terms energy: -123.922516 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -396.967370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967370 (E_RNA) where: Base-Base interactions energy: -268.216 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.109 local terms energy: -128.642439 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -39.537 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -398.176599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.176599 (E_RNA) where: Base-Base interactions energy: -271.847 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.072 local terms energy: -126.258092 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -34.717 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -374.522108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522108 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.058 local terms energy: -121.596488 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -355.307410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.307410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.307410 (E_RNA) where: Base-Base interactions energy: -252.468 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.145 local terms energy: -102.694309 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -28.084 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -354.172403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172403 (E_RNA) where: Base-Base interactions energy: -239.629 where: short stacking energy: -91.022 Base-Backbone interact. energy: -0.034 local terms energy: -114.509548 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -330.072837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.072837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.072837 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.435 local terms energy: -108.662040 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.175 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -287.445020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.445020 (E_RNA) where: Base-Base interactions energy: -185.253 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.234 local terms energy: -101.958320 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -8.077 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -122.450998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.450998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.450998 (E_RNA) where: Base-Base interactions energy: -40.378 where: short stacking energy: -37.079 Base-Backbone interact. energy: -0.004 local terms energy: -82.069171 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 2.698 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -107.629324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.629324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.629324 (E_RNA) where: Base-Base interactions energy: -31.493 where: short stacking energy: -26.576 Base-Backbone interact. energy: -1.511 local terms energy: -74.625704 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -400.641299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.641299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.641299 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.513 local terms energy: -121.359782 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -399.801696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.801696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.801696 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.005 local terms energy: -130.612458 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -39.329 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -369.651593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651593 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.252 local terms energy: -115.564035 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -33.094 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -362.276284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276284 (E_RNA) where: Base-Base interactions energy: -233.317 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.148 local terms energy: -128.810888 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -29.856 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -342.894364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.894364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.894364 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.147 local terms energy: -113.982450 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -339.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.288844 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.131 local terms energy: -107.828681 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -31.388 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -324.370140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.370140 (E_RNA) where: Base-Base interactions energy: -225.773 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.526 local terms energy: -98.070472 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -28.840 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -280.278162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.278162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.278162 (E_RNA) where: Base-Base interactions energy: -164.676 where: short stacking energy: -72.921 Base-Backbone interact. energy: -1.154 local terms energy: -114.448619 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.878 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -126.659227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.659227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.659227 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -39.975 Base-Backbone interact. energy: 0.154 local terms energy: -79.057010 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -128.810455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.810455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.810455 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.084 local terms energy: -75.233255 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -394.479862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.479862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479862 (E_RNA) where: Base-Base interactions energy: -262.129 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.058 local terms energy: -132.292781 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.718 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -396.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603895 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.490 local terms energy: -131.251831 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.646 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -380.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.057328 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.755 local terms energy: -125.583060 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -374.371012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.371012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.371012 (E_RNA) where: Base-Base interactions energy: -248.870 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.017 local terms energy: -125.484033 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -35.566 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -350.277719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.277719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277719 (E_RNA) where: Base-Base interactions energy: -233.061 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.725 local terms energy: -116.491680 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -337.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.441649 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.382 local terms energy: -104.368196 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -11.755 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -305.865479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.865479 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -90.060 Base-Backbone interact. energy: 0.454 local terms energy: -84.549288 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -271.985757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.985757 (E_RNA) where: Base-Base interactions energy: -172.694 where: short stacking energy: -76.522 Base-Backbone interact. energy: 1.067 local terms energy: -100.358941 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -3.111 tors. eta vs tors. theta energy: -21.931 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -110.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.360545 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.348 local terms energy: -76.909333 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -111.470035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.470035 (E_RNA) where: Base-Base interactions energy: -35.491 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.538 local terms energy: -75.441461 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -388.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892625 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.172 local terms energy: -124.987563 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -385.942372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.942372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.942372 (E_RNA) where: Base-Base interactions energy: -257.303 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.077 local terms energy: -128.562510 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -373.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.837908 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -104.168 Base-Backbone interact. energy: -0.001 local terms energy: -128.338927 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -33.678 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -375.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573533 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.843 local terms energy: -120.942268 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -35.440 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -372.395352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395352 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.042 local terms energy: -117.202318 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -345.961186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.961186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.961186 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -110.148 Base-Backbone interact. energy: -0.162 local terms energy: -105.026520 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -30.176 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -305.826875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.826875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.826875 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.144 local terms energy: -104.290696 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -193.688162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.688162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.688162 (E_RNA) where: Base-Base interactions energy: -104.591 where: short stacking energy: -52.655 Base-Backbone interact. energy: 0.364 local terms energy: -89.461077 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -147.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.809822 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.202 local terms energy: -78.422548 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -7.537 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -111.325181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.325181 (E_RNA) where: Base-Base interactions energy: -47.347 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.204 local terms energy: -63.774107 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -411.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.350266 (E_RNA) where: Base-Base interactions energy: -282.762 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.008 local terms energy: -128.580609 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -396.204508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.204508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.204508 (E_RNA) where: Base-Base interactions energy: -268.399 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.047 local terms energy: -127.758493 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -366.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.007951 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.821 local terms energy: -119.378231 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -32.263 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -373.165047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.165047 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.439 local terms energy: -116.138295 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -346.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521916 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.298 local terms energy: -113.361679 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -30.683 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -322.499862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.499862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.499862 (E_RNA) where: Base-Base interactions energy: -210.866 where: short stacking energy: -95.251 Base-Backbone interact. energy: -1.073 local terms energy: -110.560284 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -312.294038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.294038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.294038 (E_RNA) where: Base-Base interactions energy: -206.941 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.291 local terms energy: -105.061613 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -22.087 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -274.908059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.908059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908059 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.726 local terms energy: -105.771270 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -21.730 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -154.312198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.312198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.312198 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -50.181 Base-Backbone interact. energy: -0.476 local terms energy: -73.669813 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -119.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.293264 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.450 local terms energy: -67.381148 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -3.661 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -413.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.042731 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.002 local terms energy: -135.894193 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.954 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -392.779802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.779802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.779802 (E_RNA) where: Base-Base interactions energy: -258.750 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.007 local terms energy: -134.022910 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -391.475032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.475032 (E_RNA) where: Base-Base interactions energy: -263.075 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.163 local terms energy: -128.236780 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.822 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -385.276553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276553 (E_RNA) where: Base-Base interactions energy: -259.360 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.209 local terms energy: -125.707755 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -341.341177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.341177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.341177 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.408 local terms energy: -109.630522 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -323.491985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491985 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -89.985 Base-Backbone interact. energy: 2.260 local terms energy: -107.397437 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -300.071397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.071397 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.410 local terms energy: -107.130853 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -27.605 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -263.857212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.857212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.857212 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -77.049 Base-Backbone interact. energy: -1.004 local terms energy: -90.347600 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -198.028900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.028900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.028900 (E_RNA) where: Base-Base interactions energy: -109.541 where: short stacking energy: -54.453 Base-Backbone interact. energy: 0.214 local terms energy: -88.702567 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -116.076832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.076832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.076832 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.380 local terms energy: -78.865432 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -409.013788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.013788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013788 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.102 local terms energy: -126.183762 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -389.473768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473768 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.695 local terms energy: -130.284809 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -390.441662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.441662 (E_RNA) where: Base-Base interactions energy: -263.696 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.307 local terms energy: -126.439165 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -374.068344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068344 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.394 local terms energy: -116.418658 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -335.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.722434 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.114 local terms energy: -116.404587 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -332.403672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.403672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403672 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.971 local terms energy: -107.254086 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -25.176 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -276.706602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.706602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.706602 (E_RNA) where: Base-Base interactions energy: -168.861 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.902 local terms energy: -106.944122 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -10.220 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -282.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099258 (E_RNA) where: Base-Base interactions energy: -179.883 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.078 local terms energy: -102.138532 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -28.747 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -130.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.741045 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -48.620 Base-Backbone interact. energy: 1.573 local terms energy: -80.996656 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -11.996 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -150.920946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.920946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.920946 (E_RNA) where: Base-Base interactions energy: -83.233 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.249 local terms energy: -67.438987 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -5.631 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -404.048704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.048704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.048704 (E_RNA) where: Base-Base interactions energy: -277.813 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.407 local terms energy: -125.828474 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.132 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -388.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.473946 (E_RNA) where: Base-Base interactions energy: -260.119 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.061 local terms energy: -128.293866 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.574 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -382.840150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.840150 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.038 local terms energy: -124.178422 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -364.228548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.228548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.228548 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.595 local terms energy: -106.878600 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -345.865211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865211 (E_RNA) where: Base-Base interactions energy: -230.173 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.093 local terms energy: -115.599699 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -324.550854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.550854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.550854 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -90.501 Base-Backbone interact. energy: 0.455 local terms energy: -104.783206 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -18.008 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -285.469452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.469452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.469452 (E_RNA) where: Base-Base interactions energy: -188.005 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.293 local terms energy: -97.170902 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -18.441 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -273.509888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509888 (E_RNA) where: Base-Base interactions energy: -186.622 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.199 local terms energy: -86.688841 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -121.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.824060 (E_RNA) where: Base-Base interactions energy: -56.761 where: short stacking energy: -37.268 Base-Backbone interact. energy: 0.112 local terms energy: -65.175124 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: 4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -111.294234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.294234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.294234 (E_RNA) where: Base-Base interactions energy: -28.754 where: short stacking energy: -25.891 Base-Backbone interact. energy: -0.416 local terms energy: -82.124148 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -401.872539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.872539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.872539 (E_RNA) where: Base-Base interactions energy: -273.603 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.620 local terms energy: -127.649517 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -399.842656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842656 (E_RNA) where: Base-Base interactions energy: -270.125 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.470 local terms energy: -129.247001 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -34.414 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: 262 Temperature: 1.000000 Total energy: -388.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916338 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.093 local terms energy: -124.356684 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -360.648660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.648660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.648660 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.147 local terms energy: -123.166956 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -30.388 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -355.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045309 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.713 local terms energy: -108.610904 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -334.266877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.266877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.266877 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.071 local terms energy: -115.841559 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -265.604405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.604405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.604405 (E_RNA) where: Base-Base interactions energy: -168.633 where: short stacking energy: -77.706 Base-Backbone interact. energy: 0.112 local terms energy: -97.083086 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -264.785437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785437 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -77.921 Base-Backbone interact. energy: 0.431 local terms energy: -100.493418 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -142.786483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.786483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786483 (E_RNA) where: Base-Base interactions energy: -54.702 where: short stacking energy: -41.602 Base-Backbone interact. energy: 0.356 local terms energy: -88.440454 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -5.574 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -115.969399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.969399 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.267 local terms energy: -74.705202 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -391.990600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990600 (E_RNA) where: Base-Base interactions energy: -264.333 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.008 local terms energy: -127.649426 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -30.537 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -398.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.778852 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.017 local terms energy: -126.894089 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -375.447716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.447716 (E_RNA) where: Base-Base interactions energy: -259.009 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.018 local terms energy: -116.420812 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -357.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832900 (E_RNA) where: Base-Base interactions energy: -238.153 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.164 local terms energy: -119.515748 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -349.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392019 (E_RNA) where: Base-Base interactions energy: -235.965 where: short stacking energy: -105.712 Base-Backbone interact. energy: -1.149 local terms energy: -112.278445 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.489 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -315.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232736 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -88.315 Base-Backbone interact. energy: 0.385 local terms energy: -98.597033 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -293.615119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.615119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.615119 (E_RNA) where: Base-Base interactions energy: -193.488 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.016 local terms energy: -100.111099 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -262.258965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.258965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.258965 (E_RNA) where: Base-Base interactions energy: -165.957 where: short stacking energy: -72.811 Base-Backbone interact. energy: 0.526 local terms energy: -96.827992 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -17.469 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -153.592664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.592664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.592664 (E_RNA) where: Base-Base interactions energy: -86.748 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.785 local terms energy: -66.059569 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -0.406 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: 263 Temperature: 1.350000 Total energy: -127.776259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.776259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.776259 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.918 local terms energy: -70.201757 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -409.313084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.313084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.313084 (E_RNA) where: Base-Base interactions energy: -280.841 where: short stacking energy: -121.268 Base-Backbone interact. energy: 1.306 local terms energy: -129.777815 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -398.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.891356 (E_RNA) where: Base-Base interactions energy: -266.735 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.068 local terms energy: -132.087851 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -380.034305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.034305 (E_RNA) where: Base-Base interactions energy: -256.337 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.131 local terms energy: -123.566532 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -33.488 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -370.684647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.684647 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -111.859 Base-Backbone interact. energy: -0.191 local terms energy: -123.986312 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -349.630465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.630465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.630465 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.289 local terms energy: -113.996180 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -26.742 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -335.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.348321 (E_RNA) where: Base-Base interactions energy: -226.471 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.069 local terms energy: -108.807695 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -10.511 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -295.168859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.168859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.168859 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.317 local terms energy: -108.075206 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -20.003 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -281.950532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.950532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.950532 (E_RNA) where: Base-Base interactions energy: -181.318 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.838 local terms energy: -99.794606 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -133.836476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.836476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.836476 (E_RNA) where: Base-Base interactions energy: -63.648 where: short stacking energy: -36.286 Base-Backbone interact. energy: -0.648 local terms energy: -69.540951 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -110.141169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.141169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.141169 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -42.883 Base-Backbone interact. energy: 0.687 local terms energy: -67.713439 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -405.392854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.392854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.392854 (E_RNA) where: Base-Base interactions energy: -278.701 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.694 local terms energy: -125.997356 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -396.776034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.776034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776034 (E_RNA) where: Base-Base interactions energy: -266.789 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.346 local terms energy: -129.640624 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -392.110772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110772 (E_RNA) where: Base-Base interactions energy: -270.772 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.042 local terms energy: -121.297286 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -378.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256406 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.005 local terms energy: -126.153258 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.954950 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.292 local terms energy: -118.380223 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -332.985470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.985470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.985470 (E_RNA) where: Base-Base interactions energy: -220.607 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.312 local terms energy: -112.067036 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -30.596 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -287.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.243837 (E_RNA) where: Base-Base interactions energy: -185.518 where: short stacking energy: -81.766 Base-Backbone interact. energy: 1.895 local terms energy: -103.621183 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -17.291 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -259.733630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.733630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.733630 (E_RNA) where: Base-Base interactions energy: -167.198 where: short stacking energy: -82.750 Base-Backbone interact. energy: -1.474 local terms energy: -91.062060 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -16.671 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -129.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.685288 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.357 local terms energy: -65.453839 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -119.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.770574 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.110 local terms energy: -80.034559 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -406.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.702655 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.360 local terms energy: -131.900168 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.381 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -385.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.752605 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.226 local terms energy: -123.740150 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -33.667 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -396.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.653246 (E_RNA) where: Base-Base interactions energy: -275.469 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.007 local terms energy: -121.177314 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.649 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -364.746083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746083 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.225 local terms energy: -120.452869 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -36.955 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -342.159820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.159820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.159820 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -91.678 Base-Backbone interact. energy: 2.892 local terms energy: -107.735364 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -28.732 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -352.276131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276131 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -102.637 Base-Backbone interact. energy: 0.258 local terms energy: -111.636213 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -266.247926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.247926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.247926 (E_RNA) where: Base-Base interactions energy: -172.330 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.092 local terms energy: -93.825478 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -260.104632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.104632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.104632 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.254 local terms energy: -103.148709 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -17.824 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -121.433083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433083 (E_RNA) where: Base-Base interactions energy: -41.508 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.329 local terms energy: -79.596279 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.224 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -124.634789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.634789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.634789 (E_RNA) where: Base-Base interactions energy: -58.122 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.099 local terms energy: -66.413472 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -398.515437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515437 (E_RNA) where: Base-Base interactions energy: -267.955 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.135 local terms energy: -130.425479 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -400.860985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.860985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860985 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.634 local terms energy: -131.840980 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -381.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.937857 (E_RNA) where: Base-Base interactions energy: -251.596 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.430 local terms energy: -129.911925 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -30.679 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.537185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.537185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537185 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.080 local terms energy: -115.291795 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -34.939 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -355.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.971774 (E_RNA) where: Base-Base interactions energy: -230.156 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.073 local terms energy: -125.742616 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -348.873695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.873695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873695 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.708 local terms energy: -110.577575 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -283.136335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136335 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.251 local terms energy: -105.827395 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.966 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -258.214436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.214436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.214436 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.697 local terms energy: -94.151657 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -119.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.459827 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -50.892 Base-Backbone interact. energy: 0.962 local terms energy: -69.529822 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -4.821 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -120.055840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.055840 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.245 local terms energy: -67.802235 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -406.389422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.389422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.389422 (E_RNA) where: Base-Base interactions energy: -277.654 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.474 local terms energy: -128.260984 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -33.979 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -405.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.742056 (E_RNA) where: Base-Base interactions energy: -276.183 where: short stacking energy: -116.511 Base-Backbone interact. energy: 0.288 local terms energy: -129.847261 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -381.399636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.399636 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.558 local terms energy: -124.964133 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -373.933780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933780 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -100.734 Base-Backbone interact. energy: -1.209 local terms energy: -123.682778 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -29.856 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -321.542522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.542522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.542522 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.432 local terms energy: -113.597181 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -334.890109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.890109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.890109 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -95.956 Base-Backbone interact. energy: 0.465 local terms energy: -107.964948 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -27.410 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -274.567076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.567076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.567076 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.742 local terms energy: -92.039398 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -24.306 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -270.107029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.107029 (E_RNA) where: Base-Base interactions energy: -178.288 where: short stacking energy: -78.775 Base-Backbone interact. energy: 0.081 local terms energy: -91.899756 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -124.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977658 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -40.540 Base-Backbone interact. energy: 0.413 local terms energy: -85.249793 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -105.719726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.719726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.719726 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.136 local terms energy: -63.932733 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -406.889838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.889838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.889838 (E_RNA) where: Base-Base interactions energy: -275.691 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.830 local terms energy: -130.368839 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -34.902 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -395.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.572760 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.787 local terms energy: -130.242679 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -394.084281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.084281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.084281 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -110.243 Base-Backbone interact. energy: -1.110 local terms energy: -131.403294 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -367.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.381700 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.720 local terms energy: -120.250116 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -314.512541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.512541 (E_RNA) where: Base-Base interactions energy: -209.904 where: short stacking energy: -79.404 Base-Backbone interact. energy: 3.198 local terms energy: -107.807215 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -343.414359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.414359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.414359 (E_RNA) where: Base-Base interactions energy: -225.380 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.176 local terms energy: -117.857793 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -32.807 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -278.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.749146 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.287 local terms energy: -100.646353 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -11.961 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -267.939107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.939107 (E_RNA) where: Base-Base interactions energy: -179.082 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.102 local terms energy: -88.755007 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -126.724956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.724956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.724956 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -54.804 Base-Backbone interact. energy: -0.191 local terms energy: -73.429666 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -120.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.785310 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.426 local terms energy: -76.534605 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -409.447006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.447006 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.565 local terms energy: -136.737725 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -385.028831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028831 (E_RNA) where: Base-Base interactions energy: -262.106 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.003 local terms energy: -122.920104 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -394.021234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021234 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.261 local terms energy: -123.812016 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -362.113745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.113745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.113745 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -97.650 Base-Backbone interact. energy: 0.175 local terms energy: -118.715325 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -352.794702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.794702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.794702 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.629 local terms energy: -112.986921 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -368.388839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.388839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388839 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.206 local terms energy: -114.486102 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -279.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.952933 (E_RNA) where: Base-Base interactions energy: -184.138 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.366 local terms energy: -95.449035 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -282.109345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.109345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.109345 (E_RNA) where: Base-Base interactions energy: -173.388 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.131 local terms energy: -108.590890 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -130.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.628037 (E_RNA) where: Base-Base interactions energy: -60.149 where: short stacking energy: -42.132 Base-Backbone interact. energy: -0.164 local terms energy: -70.314694 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -110.451679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.451679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.451679 (E_RNA) where: Base-Base interactions energy: -33.911 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.512 local terms energy: -76.028491 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -405.752368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.752368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752368 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -103.075 Base-Backbone interact. energy: 0.405 local terms energy: -134.080998 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.332 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578265 (E_RNA) where: Base-Base interactions energy: -267.456 where: short stacking energy: -111.362 Base-Backbone interact. energy: 0.587 local terms energy: -119.708756 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -380.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.252972 (E_RNA) where: Base-Base interactions energy: -263.052 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.745 local terms energy: -116.456173 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -365.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576694 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -102.296 Base-Backbone interact. energy: 1.515 local terms energy: -115.553590 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -30.461 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -361.703427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.703427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.703427 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.792 local terms energy: -121.357916 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -36.639 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -357.042902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042902 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.147 local terms energy: -115.085306 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -293.011347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.011347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.011347 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.629 local terms energy: -107.698005 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -264.971649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.971649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.971649 (E_RNA) where: Base-Base interactions energy: -174.802 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.128 local terms energy: -90.041711 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -121.998495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.998495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.998495 (E_RNA) where: Base-Base interactions energy: -60.823 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.975 local terms energy: -60.200858 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -112.583655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.583655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.583655 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.194 local terms energy: -77.205849 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.204 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -398.346115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346115 (E_RNA) where: Base-Base interactions energy: -275.425 where: short stacking energy: -116.352 Base-Backbone interact. energy: -1.537 local terms energy: -121.383512 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -35.023 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -403.730982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.730982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.730982 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.495 local terms energy: -134.091448 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -379.655636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.655636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.655636 (E_RNA) where: Base-Base interactions energy: -265.114 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.339 local terms energy: -114.202644 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -364.679725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.679725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679725 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.079 local terms energy: -122.951575 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -377.971440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.971440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.971440 (E_RNA) where: Base-Base interactions energy: -254.329 where: short stacking energy: -117.945 Base-Backbone interact. energy: -1.057 local terms energy: -122.585577 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -37.088 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -333.280616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.280616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.280616 (E_RNA) where: Base-Base interactions energy: -222.201 where: short stacking energy: -92.940 Base-Backbone interact. energy: 0.226 local terms energy: -111.305830 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -292.494838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494838 (E_RNA) where: Base-Base interactions energy: -184.522 where: short stacking energy: -87.454 Base-Backbone interact. energy: -1.384 local terms energy: -106.588283 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -281.577576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577576 (E_RNA) where: Base-Base interactions energy: -183.593 where: short stacking energy: -75.780 Base-Backbone interact. energy: 0.023 local terms energy: -98.008253 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.810 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -155.106452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.106452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.106452 (E_RNA) where: Base-Base interactions energy: -82.721 where: short stacking energy: -35.308 Base-Backbone interact. energy: 0.864 local terms energy: -73.249477 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -113.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.452071 (E_RNA) where: Base-Base interactions energy: -48.089 where: short stacking energy: -45.097 Base-Backbone interact. energy: -0.176 local terms energy: -65.186969 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -398.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.813150 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.793 local terms energy: -130.261082 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.208 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -404.226064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.226064 (E_RNA) where: Base-Base interactions energy: -270.920 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.548 local terms energy: -132.758301 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -370.423417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423417 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.308 local terms energy: -117.256460 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -360.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.501976 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.098 local terms energy: -115.021020 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -349.027578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.027578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.027578 (E_RNA) where: Base-Base interactions energy: -233.928 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.091 local terms energy: -115.008352 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -29.888 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -346.643025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.643025 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.312 local terms energy: -116.142156 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -289.362065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362065 (E_RNA) where: Base-Base interactions energy: -185.862 where: short stacking energy: -95.363 Base-Backbone interact. energy: -0.011 local terms energy: -103.489281 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -283.853791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.853791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.853791 (E_RNA) where: Base-Base interactions energy: -186.749 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.244 local terms energy: -96.860390 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -137.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.173268 (E_RNA) where: Base-Base interactions energy: -61.195 where: short stacking energy: -25.613 Base-Backbone interact. energy: 0.262 local terms energy: -76.240096 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -119.816139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.816139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.816139 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.404 local terms energy: -71.243965 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -8.079 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -416.027335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.027335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.027335 (E_RNA) where: Base-Base interactions energy: -278.477 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.028 local terms energy: -137.522556 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.767 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -391.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912156 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.595 local terms energy: -121.822537 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -388.647763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647763 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.595 local terms energy: -128.494801 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -360.841372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.841372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.841372 (E_RNA) where: Base-Base interactions energy: -246.795 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.042 local terms energy: -114.004231 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -29.727 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: 274 Temperature: 1.100000 Total energy: -356.229269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.229269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.229269 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.408 local terms energy: -114.679618 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -35.386 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -357.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.678593 (E_RNA) where: Base-Base interactions energy: -235.445 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.030 local terms energy: -122.203817 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -275.822376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822376 (E_RNA) where: Base-Base interactions energy: -167.813 where: short stacking energy: -74.759 Base-Backbone interact. energy: -0.153 local terms energy: -107.856878 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -282.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.052293 (E_RNA) where: Base-Base interactions energy: -174.166 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.635 local terms energy: -107.251215 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -123.057490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.057490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.057490 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.094 local terms energy: -80.660845 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -7.148 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: 274 Temperature: 1.350000 Total energy: -116.674108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.674108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.674108 (E_RNA) where: Base-Base interactions energy: -32.410 where: short stacking energy: -22.952 Base-Backbone interact. energy: -0.315 local terms energy: -83.948729 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: 4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -403.559091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.559091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.559091 (E_RNA) where: Base-Base interactions energy: -274.770 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.518 local terms energy: -128.271922 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -399.635318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.635318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.635318 (E_RNA) where: Base-Base interactions energy: -277.460 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.010 local terms energy: -122.165119 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -37.098 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -372.040310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.040310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.040310 (E_RNA) where: Base-Base interactions energy: -240.386 where: short stacking energy: -101.577 Base-Backbone interact. energy: -0.024 local terms energy: -131.630980 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.260846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260846 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -104.508 Base-Backbone interact. energy: 1.585 local terms energy: -117.816884 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -356.216596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.216596 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.428 local terms energy: -118.310053 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -358.106477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.106477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.106477 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -101.721 Base-Backbone interact. energy: 0.094 local terms energy: -111.977130 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -287.298584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298584 (E_RNA) where: Base-Base interactions energy: -187.947 where: short stacking energy: -79.654 Base-Backbone interact. energy: 0.134 local terms energy: -99.485541 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -269.006721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.006721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.006721 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.073 local terms energy: -105.068238 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -113.099887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.099887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.099887 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -34.614 Base-Backbone interact. energy: -1.202 local terms energy: -77.283977 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -113.612255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.612255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.612255 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -34.582 Base-Backbone interact. energy: -1.291 local terms energy: -63.598512 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.578 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -416.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.127564 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.007 local terms energy: -133.662904 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -395.328428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328428 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.700 local terms energy: -117.394033 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -36.089 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: 276 Temperature: 1.000000 Total energy: -373.709450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.709450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.709450 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.197 local terms energy: -119.320739 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -359.973611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.973611 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.255 local terms energy: -112.670407 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -349.777211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.777211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777211 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.155 local terms energy: -123.024437 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -30.828 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -344.605051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.605051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.605051 (E_RNA) where: Base-Base interactions energy: -239.913 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.528 local terms energy: -104.163817 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -280.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539730 (E_RNA) where: Base-Base interactions energy: -184.584 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.220 local terms energy: -95.735599 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -273.298733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.298733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.298733 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -69.773 Base-Backbone interact. energy: -1.544 local terms energy: -102.477926 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -139.438434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.438434 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -48.310 Base-Backbone interact. energy: 0.867 local terms energy: -75.196918 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.379011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.379011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.379011 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -33.184 Base-Backbone interact. energy: 1.942 local terms energy: -71.927589 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -416.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.386620 (E_RNA) where: Base-Base interactions energy: -285.554 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.086 local terms energy: -130.747279 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -392.014972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.014972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.014972 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.092 local terms energy: -125.059216 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -368.623334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.623334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.623334 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.058 local terms energy: -121.575345 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -363.478186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.478186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.478186 (E_RNA) where: Base-Base interactions energy: -238.953 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.359 local terms energy: -124.166396 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -344.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330750 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.754 local terms energy: -113.632710 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -336.133226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133226 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.268 local terms energy: -108.921592 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -287.160403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.160403 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.144 local terms energy: -107.267993 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -283.560839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.560839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.560839 (E_RNA) where: Base-Base interactions energy: -187.091 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.061 local terms energy: -96.409217 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -14.295 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -109.068741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068741 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.500 local terms energy: -71.268581 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -118.099813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.099813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.099813 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -40.926 Base-Backbone interact. energy: -2.616 local terms energy: -73.567439 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.872 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -399.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.122041 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.152 local terms energy: -125.334216 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -32.081 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -397.269355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.269355 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.211 local terms energy: -129.812882 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -377.590300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.590300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.590300 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.260 local terms energy: -119.936860 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -364.454829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.454829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.454829 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.078 local terms energy: -111.273074 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -335.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304811 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.614 local terms energy: -108.332674 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -336.627071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.627071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.627071 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.143 local terms energy: -97.421137 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -290.912136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.912136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.912136 (E_RNA) where: Base-Base interactions energy: -188.994 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.339 local terms energy: -101.579078 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -26.656 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -262.521762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.521762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.521762 (E_RNA) where: Base-Base interactions energy: -162.928 where: short stacking energy: -81.335 Base-Backbone interact. energy: -1.010 local terms energy: -98.584372 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -122.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.027969 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.806 local terms energy: -81.386789 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -119.536250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.536250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.536250 (E_RNA) where: Base-Base interactions energy: -40.947 where: short stacking energy: -21.863 Base-Backbone interact. energy: 0.321 local terms energy: -78.909732 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -407.696191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.696191 (E_RNA) where: Base-Base interactions energy: -284.122 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.247 local terms energy: -123.327419 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.120 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -397.263125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.263125 (E_RNA) where: Base-Base interactions energy: -264.109 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.105 local terms energy: -133.049506 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -398.648595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.648595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.648595 (E_RNA) where: Base-Base interactions energy: -276.372 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.427 local terms energy: -121.849701 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -39.908 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: 279 Temperature: 1.050000 Total energy: -368.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.963301 (E_RNA) where: Base-Base interactions energy: -259.981 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.017 local terms energy: -108.965421 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -346.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.057478 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -93.601 Base-Backbone interact. energy: -0.151 local terms energy: -112.697112 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -344.402058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.402058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402058 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.009 local terms energy: -106.706139 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -292.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.996791 (E_RNA) where: Base-Base interactions energy: -196.204 where: short stacking energy: -88.151 Base-Backbone interact. energy: 1.135 local terms energy: -97.928057 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -21.990 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -273.804919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804919 (E_RNA) where: Base-Base interactions energy: -178.013 where: short stacking energy: -86.360 Base-Backbone interact. energy: -0.086 local terms energy: -95.706508 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -113.506227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.506227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.506227 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.992 local terms energy: -65.136518 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -123.620297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620297 (E_RNA) where: Base-Base interactions energy: -42.700 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.698 local terms energy: -80.222422 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.239 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -396.703411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.703411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703411 (E_RNA) where: Base-Base interactions energy: -271.267 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.153 local terms energy: -125.283392 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -402.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.142739 (E_RNA) where: Base-Base interactions energy: -273.162 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.744 local terms energy: -128.237278 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -364.160730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.160730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.160730 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.130 local terms energy: -123.223435 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -381.476039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.476039 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.599 local terms energy: -121.579865 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -348.424469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424469 (E_RNA) where: Base-Base interactions energy: -232.570 where: short stacking energy: -92.076 Base-Backbone interact. energy: -2.355 local terms energy: -113.499926 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -336.784288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.784288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.784288 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.377 local terms energy: -115.045343 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -31.375 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -286.938251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.938251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.938251 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -86.708 Base-Backbone interact. energy: -3.230 local terms energy: -92.253703 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -319.362187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.362187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.362187 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.361 local terms energy: -94.430117 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -118.590645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.590645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.590645 (E_RNA) where: Base-Base interactions energy: -41.497 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.185 local terms energy: -76.908920 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -111.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.367700 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.092 local terms energy: -66.985305 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.917 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -404.760191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.760191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760191 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.661 local terms energy: -132.042980 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.963 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -399.298772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.298772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.298772 (E_RNA) where: Base-Base interactions energy: -272.309 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.646 local terms energy: -126.343086 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.538 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -368.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408355 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.507 local terms energy: -114.615905 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -30.683 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -378.716761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.716761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716761 (E_RNA) where: Base-Base interactions energy: -259.046 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.085 local terms energy: -119.586577 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -347.083031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.083031 (E_RNA) where: Base-Base interactions energy: -231.882 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.226 local terms energy: -114.975414 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.628 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -322.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002406 (E_RNA) where: Base-Base interactions energy: -211.690 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.483 local terms energy: -109.830096 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -26.410 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -276.137498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.137498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137498 (E_RNA) where: Base-Base interactions energy: -178.034 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.228 local terms energy: -97.875891 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -21.490 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -285.526139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526139 (E_RNA) where: Base-Base interactions energy: -183.459 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.162 local terms energy: -101.905924 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -21.422 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -127.672715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.672715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.672715 (E_RNA) where: Base-Base interactions energy: -43.435 where: short stacking energy: -43.435 Base-Backbone interact. energy: 0.048 local terms energy: -84.284791 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -104.722541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.722541 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.067 local terms energy: -61.736515 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -5.579 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -409.152923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152923 (E_RNA) where: Base-Base interactions energy: -276.765 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.300 local terms energy: -132.087841 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -407.823727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.823727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.823727 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.202 local terms energy: -132.897020 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -36.954 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -384.954293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.954293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.954293 (E_RNA) where: Base-Base interactions energy: -273.199 where: short stacking energy: -106.571 Base-Backbone interact. energy: 1.912 local terms energy: -113.667277 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -369.545763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.545763 (E_RNA) where: Base-Base interactions energy: -243.534 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.019 local terms energy: -125.991880 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -31.260 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -351.021069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021069 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -93.945 Base-Backbone interact. energy: 0.178 local terms energy: -106.521990 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.779 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -309.238306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238306 (E_RNA) where: Base-Base interactions energy: -197.764 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.453 local terms energy: -111.021675 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -267.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.224447 (E_RNA) where: Base-Base interactions energy: -176.018 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.020 local terms energy: -91.186118 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -9.137 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -286.137391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.137391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.137391 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.168 local terms energy: -98.898410 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -30.683 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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -121.913192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913192 (E_RNA) where: Base-Base interactions energy: -56.137 where: short stacking energy: -43.593 Base-Backbone interact. energy: 0.785 local terms energy: -66.562030 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -1.324 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -110.541122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.541122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.541122 (E_RNA) where: Base-Base interactions energy: -34.304 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.780 local terms energy: -75.457002 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -420.217413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.217413 (E_RNA) where: Base-Base interactions energy: -285.463 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.025 local terms energy: -134.729425 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -400.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.378494 (E_RNA) where: Base-Base interactions energy: -280.956 where: short stacking energy: -117.193 Base-Backbone interact. energy: 1.470 local terms energy: -120.892355 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -391.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234480 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.792 local terms energy: -128.242368 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -346.942475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.942475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.942475 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.154 local terms energy: -120.998542 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -365.838815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.838815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.838815 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.759 local terms energy: -110.856080 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -293.227306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227306 (E_RNA) where: Base-Base interactions energy: -180.603 where: short stacking energy: -87.787 Base-Backbone interact. energy: -1.635 local terms energy: -110.988631 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -326.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.221513 (E_RNA) where: Base-Base interactions energy: -218.321 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.410 local terms energy: -107.491183 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.951 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -284.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.368853 (E_RNA) where: Base-Base interactions energy: -178.401 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.322 local terms energy: -105.645813 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -8.855 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -118.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947612 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -32.776 Base-Backbone interact. energy: -1.276 local terms energy: -74.284075 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -114.603379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603379 (E_RNA) where: Base-Base interactions energy: -45.188 where: short stacking energy: -31.758 Base-Backbone interact. energy: 0.963 local terms energy: -70.378410 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -3.646 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -403.464793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.464793 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.089 local terms energy: -128.868577 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.202 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -398.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.837573 (E_RNA) where: Base-Base interactions energy: -272.284 where: short stacking energy: -123.269 Base-Backbone interact. energy: -1.069 local terms energy: -125.484895 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -41.863 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: 284 Temperature: 1.000000 Total energy: -391.214929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.214929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.214929 (E_RNA) where: Base-Base interactions energy: -271.216 where: short stacking energy: -117.242 Base-Backbone interact. energy: -0.060 local terms energy: -119.939179 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -351.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.385261 (E_RNA) where: Base-Base interactions energy: -237.620 where: short stacking energy: -92.023 Base-Backbone interact. energy: -1.547 local terms energy: -112.218824 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -362.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908576 (E_RNA) where: Base-Base interactions energy: -245.103 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.008 local terms energy: -117.797670 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -322.305551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.305551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.305551 (E_RNA) where: Base-Base interactions energy: -205.614 where: short stacking energy: -94.737 Base-Backbone interact. energy: -0.391 local terms energy: -116.301057 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -302.103806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.103806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.103806 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.657 local terms energy: -92.223471 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -312.916124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.916124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.916124 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.430 local terms energy: -92.963534 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -9.063 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: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -120.910971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.910971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.910971 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -45.424 Base-Backbone interact. energy: -0.451 local terms energy: -75.035812 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -0.678 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.690448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690448 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -37.517 Base-Backbone interact. energy: 0.549 local terms energy: -76.283685 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -410.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.750436 (E_RNA) where: Base-Base interactions energy: -288.105 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.295 local terms energy: -122.350321 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -38.899 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -404.667581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.667581 (E_RNA) where: Base-Base interactions energy: -273.108 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.637 local terms energy: -130.922101 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -391.515156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515156 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.094 local terms energy: -121.215685 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -33.136 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -353.118622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.118622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118622 (E_RNA) where: Base-Base interactions energy: -243.810 where: short stacking energy: -99.711 Base-Backbone interact. energy: 0.481 local terms energy: -109.790026 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -331.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.276792 (E_RNA) where: Base-Base interactions energy: -217.656 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.776 local terms energy: -112.844719 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -291.285817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285817 (E_RNA) where: Base-Base interactions energy: -188.263 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.212 local terms energy: -102.810683 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -25.623 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -319.977063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.977063 (E_RNA) where: Base-Base interactions energy: -223.864 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.326 local terms energy: -95.787686 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -277.734570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.734570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.734570 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.137 local terms energy: -88.784222 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -17.622 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -138.163632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.163632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.163632 (E_RNA) where: Base-Base interactions energy: -73.856 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.476 local terms energy: -63.831119 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -105.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551193 (E_RNA) where: Base-Base interactions energy: -33.015 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.363 local terms energy: -72.173139 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: 7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -407.899573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.899573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.899573 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.211 local terms energy: -126.229951 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -37.895 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -393.743816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.743816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.743816 (E_RNA) where: Base-Base interactions energy: -281.033 where: short stacking energy: -121.982 Base-Backbone interact. energy: -1.036 local terms energy: -111.674982 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -387.263946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263946 (E_RNA) where: Base-Base interactions energy: -251.266 where: short stacking energy: -110.821 Base-Backbone interact. energy: -1.027 local terms energy: -134.971078 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.610 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -347.203106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203106 (E_RNA) where: Base-Base interactions energy: -234.314 where: short stacking energy: -101.159 Base-Backbone interact. energy: -1.645 local terms energy: -111.244276 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -334.344762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.344762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.344762 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.893 local terms energy: -94.111826 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -295.153416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.153416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.153416 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -81.481 Base-Backbone interact. energy: 0.085 local terms energy: -105.598372 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -21.375 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -320.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918271 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.944 local terms energy: -101.287913 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -257.582104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582104 (E_RNA) where: Base-Base interactions energy: -160.991 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.510 local terms energy: -96.081298 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -120.069950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.069950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.069950 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -25.735 Base-Backbone interact. energy: -0.947 local terms energy: -79.930677 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -0.411 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -106.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009983 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.115 local terms energy: -66.046895 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -406.956014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.956014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.956014 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.191 local terms energy: -123.833134 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -398.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.583687 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.194 local terms energy: -139.275812 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -385.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634518 (E_RNA) where: Base-Base interactions energy: -261.999 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.070 local terms energy: -123.566173 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -352.063922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.063922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063922 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.270 local terms energy: -109.500121 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -332.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510463 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.607 local terms energy: -114.675419 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -293.810237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.810237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.810237 (E_RNA) where: Base-Base interactions energy: -193.140 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.778 local terms energy: -99.892889 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -281.805637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.805637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.805637 (E_RNA) where: Base-Base interactions energy: -175.134 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.346 local terms energy: -106.325146 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -123.906878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.906878 (E_RNA) where: Base-Base interactions energy: -50.191 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.727 local terms energy: -72.988766 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -274.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.943534 (E_RNA) where: Base-Base interactions energy: -185.497 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.091 local terms energy: -89.355267 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -15.059 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.631383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631383 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -40.704 Base-Backbone interact. energy: -1.164 local terms energy: -69.021409 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -8.645 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -413.600778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.600778 (E_RNA) where: Base-Base interactions energy: -282.102 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.347 local terms energy: -131.151699 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.926 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -400.016628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.016628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.016628 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.969 local terms energy: -126.358581 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.230 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -369.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.459767 (E_RNA) where: Base-Base interactions energy: -250.711 where: short stacking energy: -102.795 Base-Backbone interact. energy: 0.169 local terms energy: -118.918038 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -379.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.273016 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.096 local terms energy: -128.150173 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -309.617093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.617093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617093 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.698 local terms energy: -107.497465 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -329.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522778 (E_RNA) where: Base-Base interactions energy: -222.529 where: short stacking energy: -93.479 Base-Backbone interact. energy: 0.815 local terms energy: -107.808865 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -281.271388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.271388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.271388 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -79.292 Base-Backbone interact. energy: 0.984 local terms energy: -102.414528 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -135.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.723917 (E_RNA) where: Base-Base interactions energy: -60.952 where: short stacking energy: -51.021 Base-Backbone interact. energy: -0.952 local terms energy: -73.820078 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -2.618 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -272.754458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.754458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754458 (E_RNA) where: Base-Base interactions energy: -168.017 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.103 local terms energy: -104.634197 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -13.312 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -117.729341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.729341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.729341 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.227 local terms energy: -77.259591 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -407.655514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.655514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.655514 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.348 local terms energy: -136.567974 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -404.391988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.391988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391988 (E_RNA) where: Base-Base interactions energy: -279.092 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.093 local terms energy: -125.207065 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -376.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661374 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -98.514 Base-Backbone interact. energy: 1.654 local terms energy: -115.426748 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -382.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.582067 (E_RNA) where: Base-Base interactions energy: -257.204 where: short stacking energy: -117.602 Base-Backbone interact. energy: -1.094 local terms energy: -124.283653 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -320.655979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.655979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.655979 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.102 local terms energy: -109.222442 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -309.762548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.762548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.762548 (E_RNA) where: Base-Base interactions energy: -212.388 where: short stacking energy: -76.842 Base-Backbone interact. energy: 0.980 local terms energy: -98.354157 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -306.714234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714234 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.154 local terms energy: -108.521094 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -246.433699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.433699 (E_RNA) where: Base-Base interactions energy: -150.125 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.179 local terms energy: -96.129458 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -15.892 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -118.234282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.234282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.234282 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -23.190 Base-Backbone interact. energy: 0.638 local terms energy: -83.160494 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 3.202 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -127.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.950444 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -30.100 Base-Backbone interact. energy: 1.537 local terms energy: -74.919087 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -412.258385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.258385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.258385 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.167 local terms energy: -134.807549 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -392.216524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.216524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.216524 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.466 local terms energy: -133.599503 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -391.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593625 (E_RNA) where: Base-Base interactions energy: -259.675 where: short stacking energy: -112.227 Base-Backbone interact. energy: -1.018 local terms energy: -130.901063 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -353.201026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.201026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201026 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.368 local terms energy: -106.520189 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -317.409154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.409154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.409154 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -88.199 Base-Backbone interact. energy: -1.611 local terms energy: -106.782591 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -20.345 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -318.580561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.580561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580561 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -103.679 Base-Backbone interact. energy: -1.046 local terms energy: -92.629248 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -29.652 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -283.508239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508239 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.473 local terms energy: -100.381231 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -16.939 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -277.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545091 (E_RNA) where: Base-Base interactions energy: -183.447 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.116 local terms energy: -93.982052 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -22.155 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: 290 Temperature: 1.300000 Total energy: -138.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.833867 (E_RNA) where: Base-Base interactions energy: -51.504 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.446 local terms energy: -86.883838 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -153.425324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.425324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.425324 (E_RNA) where: Base-Base interactions energy: -80.515 where: short stacking energy: -44.233 Base-Backbone interact. energy: 4.300 local terms energy: -77.210858 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -403.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.065816 (E_RNA) where: Base-Base interactions energy: -267.171 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.047 local terms energy: -135.847493 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -394.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.073906 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -116.871 Base-Backbone interact. energy: 0.283 local terms energy: -128.683070 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -381.612165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612165 (E_RNA) where: Base-Base interactions energy: -257.934 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.023 local terms energy: -123.655330 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.062 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -347.102484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.102484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.102484 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -93.289 Base-Backbone interact. energy: -1.678 local terms energy: -113.674434 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -365.115759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.115759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.115759 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.104 local terms energy: -111.760736 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.512 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -297.680827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.680827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.680827 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.057 local terms energy: -107.727370 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -305.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087792 (E_RNA) where: Base-Base interactions energy: -191.831 where: short stacking energy: -89.010 Base-Backbone interact. energy: -0.197 local terms energy: -113.059341 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -276.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.029510 (E_RNA) where: Base-Base interactions energy: -174.511 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.376 local terms energy: -101.142289 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -18.665 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -121.980709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.980709 (E_RNA) where: Base-Base interactions energy: -43.551 where: short stacking energy: -41.484 Base-Backbone interact. energy: -0.211 local terms energy: -78.218944 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -185.905917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.905917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.905917 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -52.052 Base-Backbone interact. energy: 2.735 local terms energy: -89.273785 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -12.474 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: 292 Temperature: 0.900000 Total energy: -404.422451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422451 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.422 local terms energy: -129.562871 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.533 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -396.751385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.751385 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.490 local terms energy: -128.119921 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -38.453 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -393.960535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.960535 (E_RNA) where: Base-Base interactions energy: -272.427 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.005 local terms energy: -121.528795 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.883 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -336.980979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.980979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980979 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.280 local terms energy: -120.025646 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -16.234 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -360.084309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.084309 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -98.092 Base-Backbone interact. energy: 1.902 local terms energy: -109.862553 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -314.172036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.172036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.172036 (E_RNA) where: Base-Base interactions energy: -211.049 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.819 local terms energy: -102.304446 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -277.421025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.421025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.421025 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.105 local terms energy: -107.246297 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -264.920713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.920713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.920713 (E_RNA) where: Base-Base interactions energy: -163.980 where: short stacking energy: -66.975 Base-Backbone interact. energy: 0.359 local terms energy: -101.299651 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -176.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.045325 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.206 local terms energy: -77.078313 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -103.912901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.912901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.912901 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -35.367 Base-Backbone interact. energy: -0.403 local terms energy: -64.995979 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -401.486690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.486690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.486690 (E_RNA) where: Base-Base interactions energy: -271.179 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.760 local terms energy: -129.546905 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -392.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.993333 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.857 local terms energy: -129.087798 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -386.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.461104 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.045 local terms energy: -127.329230 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -365.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399793 (E_RNA) where: Base-Base interactions energy: -251.432 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.730 local terms energy: -113.237773 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -26.572 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -345.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.490571 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -103.837 Base-Backbone interact. energy: -1.172 local terms energy: -106.830709 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -303.559741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.559741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.559741 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.322 local terms energy: -108.796849 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -316.837284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837284 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.053 local terms energy: -114.128595 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -29.007 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -275.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.736226 (E_RNA) where: Base-Base interactions energy: -174.751 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.537 local terms energy: -100.447744 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.386 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -161.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.742608 (E_RNA) where: Base-Base interactions energy: -81.635 where: short stacking energy: -27.920 Base-Backbone interact. energy: 0.381 local terms energy: -80.488259 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.601 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -116.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.850314 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.355 local terms energy: -66.826462 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -408.553003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.553003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.553003 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.009 local terms energy: -135.794524 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -39.530 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -384.842630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.842630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.842630 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.433 local terms energy: -121.024356 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -351.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.696697 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.177 local terms energy: -109.710897 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -17.826 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -377.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.338952 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.125 local terms energy: -121.796850 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -345.975949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.975949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.975949 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.444 local terms energy: -115.637968 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -344.185592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.185592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.185592 (E_RNA) where: Base-Base interactions energy: -237.575 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.009 local terms energy: -106.601680 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -337.184409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.184409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.184409 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.414 local terms energy: -98.207486 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -273.684826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.684826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.684826 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -79.695 Base-Backbone interact. energy: 1.392 local terms energy: -93.337543 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -107.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717944 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.783 local terms energy: -65.952632 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -105.191914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.191914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.191914 (E_RNA) where: Base-Base interactions energy: -32.264 where: short stacking energy: -26.515 Base-Backbone interact. energy: -1.152 local terms energy: -71.775453 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -417.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.307889 (E_RNA) where: Base-Base interactions energy: -287.055 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.017 local terms energy: -130.235114 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -381.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985192 (E_RNA) where: Base-Base interactions energy: -269.033 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.267 local terms energy: -112.684958 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -360.041332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.041332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.041332 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.716 local terms energy: -114.210245 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -374.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.126133 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.092 local terms energy: -119.778105 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -334.623271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.623271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.623271 (E_RNA) where: Base-Base interactions energy: -224.101 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.631 local terms energy: -109.891556 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -29.112 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -337.734293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.734293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.734293 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -97.586 Base-Backbone interact. energy: 0.058 local terms energy: -102.644627 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -330.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343576 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.188 local terms energy: -105.739637 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -309.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.043381 (E_RNA) where: Base-Base interactions energy: -209.812 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.810 local terms energy: -98.421353 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.891 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -119.935596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.935596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.935596 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.477 local terms energy: -73.781263 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: 4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -112.895921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.895921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.895921 (E_RNA) where: Base-Base interactions energy: -50.929 where: short stacking energy: -42.270 Base-Backbone interact. energy: -1.112 local terms energy: -60.854441 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -7.390 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -394.916241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916241 (E_RNA) where: Base-Base interactions energy: -269.872 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.338 local terms energy: -124.706896 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -33.392 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -398.947382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.947382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.947382 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.576 local terms energy: -127.414821 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -379.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.288623 (E_RNA) where: Base-Base interactions energy: -251.678 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.099 local terms energy: -127.511653 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -347.773453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.773453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.773453 (E_RNA) where: Base-Base interactions energy: -245.486 where: short stacking energy: -101.148 Base-Backbone interact. energy: 0.163 local terms energy: -102.449837 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -331.479280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.479280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.479280 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.571 local terms energy: -116.329102 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -293.000862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.000862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.000862 (E_RNA) where: Base-Base interactions energy: -185.279 where: short stacking energy: -81.731 Base-Backbone interact. energy: -1.346 local terms energy: -106.376229 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.137 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -311.143983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.143983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143983 (E_RNA) where: Base-Base interactions energy: -202.124 where: short stacking energy: -90.222 Base-Backbone interact. energy: 0.393 local terms energy: -109.413331 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -289.785887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.785887 (E_RNA) where: Base-Base interactions energy: -181.378 where: short stacking energy: -73.085 Base-Backbone interact. energy: -0.044 local terms energy: -108.364001 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -124.116078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.116078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.116078 (E_RNA) where: Base-Base interactions energy: -51.641 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.256 local terms energy: -72.218729 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -119.065036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.065036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.065036 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.354 local terms energy: -69.921915 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -398.338467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.338467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.338467 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.054 local terms energy: -135.536753 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.012 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -400.615742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.615742 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.316 local terms energy: -127.034435 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -35.232 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -377.882124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882124 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.721 local terms energy: -127.620993 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -345.371511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.371511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371511 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.181 local terms energy: -108.327019 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -354.869504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.869504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869504 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.246 local terms energy: -119.039794 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -31.339 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -309.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.721375 (E_RNA) where: Base-Base interactions energy: -204.402 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.016 local terms energy: -105.303136 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -27.496 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: 297 Temperature: 1.200000 Total energy: -283.126882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.126882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126882 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.441 local terms energy: -118.917576 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.808 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -267.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.597039 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.274 local terms energy: -101.141524 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.251 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -114.209142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.209142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.209142 (E_RNA) where: Base-Base interactions energy: -33.162 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.184 local terms energy: -80.863893 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -112.254746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.254746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.254746 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.396 local terms energy: -70.934240 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -398.704135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.704135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.704135 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.386 local terms energy: -137.092000 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.308 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -402.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.527654 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.793 local terms energy: -127.581462 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -381.713726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.713726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.713726 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.438 local terms energy: -128.161917 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -33.607 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -353.842622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.842622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.842622 (E_RNA) where: Base-Base interactions energy: -241.525 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.178 local terms energy: -112.139984 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -373.014610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.014610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.014610 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.134 local terms energy: -113.123825 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -35.744 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -322.000623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.000623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.000623 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.154 local terms energy: -104.160225 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.537 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -327.691686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.691686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.691686 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -87.408 Base-Backbone interact. energy: 2.761 local terms energy: -105.632628 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -28.010 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -239.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.192381 (E_RNA) where: Base-Base interactions energy: -157.856 where: short stacking energy: -70.327 Base-Backbone interact. energy: -0.654 local terms energy: -80.682098 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -120.415346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.415346 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -36.620 Base-Backbone interact. energy: 0.652 local terms energy: -75.122070 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -113.485004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.485004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485004 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -32.666 Base-Backbone interact. energy: 1.767 local terms energy: -65.419270 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -411.916903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.916903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.916903 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.947 local terms energy: -138.064993 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -397.068594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.068594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.068594 (E_RNA) where: Base-Base interactions energy: -269.179 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.407 local terms energy: -127.482004 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -411.372502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.372502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.372502 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.127 local terms energy: -136.136919 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -360.998990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.998990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.998990 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.459 local terms energy: -121.196340 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -368.851593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.851593 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.077 local terms energy: -122.285921 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -352.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575190 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.118 local terms energy: -111.328449 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -332.497189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.497189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.497189 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.649 local terms energy: -103.540035 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -237.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.099548 (E_RNA) where: Base-Base interactions energy: -146.455 where: short stacking energy: -64.018 Base-Backbone interact. energy: 0.351 local terms energy: -90.995392 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -123.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.195180 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.552 local terms energy: -74.025595 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -112.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.042434 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.586 local terms energy: -78.396315 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -393.865294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.865294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.865294 (E_RNA) where: Base-Base interactions energy: -265.001 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.249 local terms energy: -128.615211 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.969 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: 300 Temperature: 0.950000 Total energy: -394.310127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.310127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.310127 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -117.301 Base-Backbone interact. energy: -2.050 local terms energy: -131.269529 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.674 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -363.400073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400073 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.299 local terms energy: -122.079404 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -384.078796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.078796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.078796 (E_RNA) where: Base-Base interactions energy: -265.914 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.151 local terms energy: -118.315130 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -33.083 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: 300 Temperature: 1.100000 Total energy: -365.204659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.204659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.204659 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.126 local terms energy: -116.615238 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -33.915 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -341.184399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184399 (E_RNA) where: Base-Base interactions energy: -223.508 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.075 local terms energy: -117.601553 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -332.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.310137 (E_RNA) where: Base-Base interactions energy: -230.358 where: short stacking energy: -94.976 Base-Backbone interact. energy: -1.125 local terms energy: -100.827090 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -262.294664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.294664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.294664 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -75.248 Base-Backbone interact. energy: 1.747 local terms energy: -87.348881 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -121.601937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601937 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.475 local terms energy: -58.821942 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -9.612 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -120.263722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263722 (E_RNA) where: Base-Base interactions energy: -33.612 where: short stacking energy: -23.066 Base-Backbone interact. energy: -0.017 local terms energy: -86.634925 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -402.298225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.298225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.298225 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -120.981 Base-Backbone interact. energy: -0.028 local terms energy: -119.663143 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -378.044962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.044962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044962 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.103 local terms energy: -118.910199 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -374.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947341 (E_RNA) where: Base-Base interactions energy: -250.952 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.969 local terms energy: -123.025946 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -33.600 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -385.037213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037213 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -99.955 Base-Backbone interact. energy: -1.026 local terms energy: -123.242424 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -378.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390015 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.002 local terms energy: -117.204269 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -32.085 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -337.870550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.870550 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -95.239 Base-Backbone interact. energy: 0.053 local terms energy: -108.816751 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -281.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.934976 (E_RNA) where: Base-Base interactions energy: -193.155 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.632 local terms energy: -88.148081 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -283.132549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.132549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.132549 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -73.964 Base-Backbone interact. energy: 1.409 local terms energy: -89.424362 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -122.625872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625872 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.017 local terms energy: -76.818324 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -102.533566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.533566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.533566 (E_RNA) where: Base-Base interactions energy: -32.676 where: short stacking energy: -30.452 Base-Backbone interact. energy: 0.195 local terms energy: -70.053014 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -406.595390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.595390 (E_RNA) where: Base-Base interactions energy: -280.558 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.006 local terms energy: -126.031131 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.601 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -380.487526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.487526 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.337 local terms energy: -127.738790 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -30.646 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -397.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.098452 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.036 local terms energy: -129.693940 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -36.051 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -374.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131780 (E_RNA) where: Base-Base interactions energy: -252.802 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.535 local terms energy: -120.795366 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -357.100342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.100342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.100342 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -106.747 Base-Backbone interact. energy: 1.122 local terms energy: -117.249875 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -33.559 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -349.310867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.310867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.310867 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.041 local terms energy: -101.145260 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -30.032 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -299.697039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.697039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.697039 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -88.622 Base-Backbone interact. energy: -0.062 local terms energy: -102.807207 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -285.345523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.345523 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.395 local terms energy: -89.424522 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -15.324 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -118.802309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.802309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.802309 (E_RNA) where: Base-Base interactions energy: -38.955 where: short stacking energy: -37.285 Base-Backbone interact. energy: 1.107 local terms energy: -80.954825 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -116.309405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.309405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.309405 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.404 local terms energy: -66.228691 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -411.356647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.356647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.356647 (E_RNA) where: Base-Base interactions energy: -274.587 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.215 local terms energy: -136.554882 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.588 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -397.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.913859 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.101 local terms energy: -127.346934 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -376.506664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.506664 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.654 local terms energy: -122.058077 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -388.889714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.889714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.889714 (E_RNA) where: Base-Base interactions energy: -279.099 where: short stacking energy: -115.073 Base-Backbone interact. energy: 0.272 local terms energy: -110.063215 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -365.675677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.675677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.675677 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.094 local terms energy: -120.564340 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -356.959831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.959831 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.063 local terms energy: -114.841180 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -293.016381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.016381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.016381 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.150 local terms energy: -101.667311 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -273.652217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.652217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.652217 (E_RNA) where: Base-Base interactions energy: -165.917 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.570 local terms energy: -107.164822 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -115.297916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297916 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.135 local terms energy: -78.770929 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -109.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.094858 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.387 local terms energy: -66.516316 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -399.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735506 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.774 local terms energy: -127.890255 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -397.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.380733 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.545 local terms energy: -125.937051 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -374.360957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360957 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.143 local terms energy: -124.026128 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -360.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477951 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -101.388 Base-Backbone interact. energy: 0.782 local terms energy: -110.790896 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -368.951737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.951737 (E_RNA) where: Base-Base interactions energy: -257.488 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.063 local terms energy: -111.401078 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -352.566949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566949 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -101.368 Base-Backbone interact. energy: 0.371 local terms energy: -118.938047 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -31.003 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -278.989908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.989908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.989908 (E_RNA) where: Base-Base interactions energy: -178.617 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.344 local terms energy: -100.029687 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -303.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.510813 (E_RNA) where: Base-Base interactions energy: -202.769 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.117 local terms energy: -100.624023 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -19.479 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -146.925863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.925863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.925863 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.683 local terms energy: -87.460396 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -114.944965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.944965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.944965 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.480 local terms energy: -74.115889 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -399.151889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151889 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.573 local terms energy: -137.398036 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -391.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879158 (E_RNA) where: Base-Base interactions energy: -258.713 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.831 local terms energy: -132.336002 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -391.780649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.780649 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.610 local terms energy: -118.994238 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -34.883 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -361.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.903455 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.198 local terms energy: -109.413976 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -28.716 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -366.094495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.094495 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.000 local terms energy: -112.938547 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -33.940 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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -340.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.889186 (E_RNA) where: Base-Base interactions energy: -236.056 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.872 local terms energy: -103.960700 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -288.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.373244 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.535 local terms energy: -101.042012 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -26.736 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -282.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.765721 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.162 local terms energy: -106.048743 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -120.861535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.861535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.861535 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -38.034 Base-Backbone interact. energy: -0.460 local terms energy: -81.015956 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -3.078 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -107.109567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109567 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.208 local terms energy: -77.836047 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -12.053 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -415.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363106 (E_RNA) where: Base-Base interactions energy: -280.003 where: short stacking energy: -113.976 Base-Backbone interact. energy: -1.246 local terms energy: -134.114079 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -408.509966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.509966 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -116.640 Base-Backbone interact. energy: 0.066 local terms energy: -134.693290 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -375.174507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.174507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.174507 (E_RNA) where: Base-Base interactions energy: -269.537 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.523 local terms energy: -105.114629 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -32.436 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -389.611644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.611644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611644 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.146 local terms energy: -123.148536 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -331.798135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.798135 (E_RNA) where: Base-Base interactions energy: -239.852 where: short stacking energy: -95.136 Base-Backbone interact. energy: 1.881 local terms energy: -93.827274 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -25.254 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -327.445865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.445865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.445865 (E_RNA) where: Base-Base interactions energy: -224.230 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.733 local terms energy: -102.483140 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -289.636674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.636674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636674 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.018 local terms energy: -99.104796 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -280.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.037576 (E_RNA) where: Base-Base interactions energy: -193.758 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.053 local terms energy: -86.226621 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -13.473 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -119.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.964876 (E_RNA) where: Base-Base interactions energy: -45.899 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.310 local terms energy: -73.756729 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -6.846 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -109.016580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016580 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -24.124 Base-Backbone interact. energy: -1.092 local terms energy: -72.697295 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: 4.072 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -411.524694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.524694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.524694 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.069 local terms energy: -129.622447 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -405.271222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.271222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.271222 (E_RNA) where: Base-Base interactions energy: -275.029 where: short stacking energy: -111.456 Base-Backbone interact. energy: -1.411 local terms energy: -128.831404 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.176 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: 307 Temperature: 1.000000 Total energy: -381.123495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.123495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.123495 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -103.162 Base-Backbone interact. energy: 0.517 local terms energy: -121.614926 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -389.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.806694 (E_RNA) where: Base-Base interactions energy: -264.220 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.293 local terms energy: -125.293882 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -342.120560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.120560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.120560 (E_RNA) where: Base-Base interactions energy: -219.434 where: short stacking energy: -100.502 Base-Backbone interact. energy: -1.151 local terms energy: -121.535118 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -30.454 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -364.875570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.875570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.875570 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -110.910 Base-Backbone interact. energy: 0.144 local terms energy: -119.573314 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -340.931702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.931702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.931702 (E_RNA) where: Base-Base interactions energy: -214.989 where: short stacking energy: -95.691 Base-Backbone interact. energy: 1.704 local terms energy: -127.647418 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -292.428253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.428253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.428253 (E_RNA) where: Base-Base interactions energy: -176.611 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.422 local terms energy: -115.394752 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -127.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.704492 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.545 local terms energy: -71.940294 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -114.073161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.073161 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.331 local terms energy: -78.962259 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -405.387477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.387477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.387477 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.060 local terms energy: -135.676887 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -37.135 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -398.889324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.889324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.889324 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.217 local terms energy: -118.510659 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.636 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -397.765605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.765605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.765605 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.359 local terms energy: -128.463946 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.444 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -383.460158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460158 (E_RNA) where: Base-Base interactions energy: -264.964 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.059 local terms energy: -118.437472 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -353.055008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.055008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.055008 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.434 local terms energy: -116.195002 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -298.520783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.520783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520783 (E_RNA) where: Base-Base interactions energy: -195.656 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.355 local terms energy: -102.510155 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.688 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -351.904853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.904853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.904853 (E_RNA) where: Base-Base interactions energy: -242.902 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.709 local terms energy: -108.294034 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -32.537 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: 308 Temperature: 1.250000 Total energy: -281.939906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.939906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.939906 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.820 local terms energy: -96.877314 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -129.331956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.331956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.331956 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -45.910 Base-Backbone interact. energy: 0.791 local terms energy: -83.532853 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -12.894 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -113.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594050 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -36.505 Base-Backbone interact. energy: -0.299 local terms energy: -71.680090 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -404.954470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.954470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.954470 (E_RNA) where: Base-Base interactions energy: -275.536 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.021 local terms energy: -129.397523 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -389.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978654 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.384 local terms energy: -117.977150 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -391.141990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.141990 (E_RNA) where: Base-Base interactions energy: -263.293 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.020 local terms energy: -127.829066 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -374.462473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.462473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.462473 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -100.507 Base-Backbone interact. energy: 1.361 local terms energy: -124.714699 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -348.020469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.020469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.020469 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.534 local terms energy: -103.779625 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.281 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -338.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.501463 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.231 local terms energy: -98.411023 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -23.257 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -300.089055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.089055 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.582 local terms energy: -94.753483 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -20.100 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -277.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644964 (E_RNA) where: Base-Base interactions energy: -175.194 where: short stacking energy: -85.384 Base-Backbone interact. energy: -0.040 local terms energy: -102.411152 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -122.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.535148 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -34.342 Base-Backbone interact. energy: -0.295 local terms energy: -86.960618 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.527 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -120.391989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.391989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.391989 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.291 local terms energy: -69.841373 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: 2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -404.207646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.207646 (E_RNA) where: Base-Base interactions energy: -270.660 where: short stacking energy: -106.139 Base-Backbone interact. energy: 0.712 local terms energy: -134.259356 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -36.073 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -402.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.365879 (E_RNA) where: Base-Base interactions energy: -273.370 where: short stacking energy: -118.084 Base-Backbone interact. energy: -1.312 local terms energy: -127.684266 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -376.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845968 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.003 local terms energy: -124.159105 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -38.848 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -382.123834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.123834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.123834 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.023 local terms energy: -119.482230 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -359.699890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699890 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.247 local terms energy: -116.716991 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -343.264989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.264989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.264989 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.165 local terms energy: -118.483834 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -32.090 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -287.083402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.083402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.083402 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -73.197 Base-Backbone interact. energy: 1.036 local terms energy: -101.432611 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -281.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.796289 (E_RNA) where: Base-Base interactions energy: -184.085 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.472 local terms energy: -97.238558 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -12.709 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -132.993410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.993410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.993410 (E_RNA) where: Base-Base interactions energy: -59.364 where: short stacking energy: -34.322 Base-Backbone interact. energy: 1.436 local terms energy: -75.065913 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.096054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.096054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.096054 (E_RNA) where: Base-Base interactions energy: -47.401 where: short stacking energy: -44.486 Base-Backbone interact. energy: 0.708 local terms energy: -65.403026 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -401.831288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.831288 (E_RNA) where: Base-Base interactions energy: -282.687 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.857 local terms energy: -118.287397 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -395.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.608137 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.323 local terms energy: -133.200067 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -375.269922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.269922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.269922 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.595 local terms energy: -121.781595 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -366.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.164108 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.310 local terms energy: -109.782209 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -22.104 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -336.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969675 (E_RNA) where: Base-Base interactions energy: -220.254 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.106 local terms energy: -116.610004 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -332.400610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.400610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.400610 (E_RNA) where: Base-Base interactions energy: -229.844 where: short stacking energy: -92.001 Base-Backbone interact. energy: -1.237 local terms energy: -101.319826 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -20.146 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -278.628160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.628160 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.778 local terms energy: -97.105916 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -247.961150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961150 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.228 local terms energy: -92.310285 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.907 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -120.526679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.526679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.526679 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -40.403 Base-Backbone interact. energy: 1.527 local terms energy: -81.175431 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 0.159 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -123.785255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.785255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.785255 (E_RNA) where: Base-Base interactions energy: -57.701 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.274 local terms energy: -65.810298 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -407.685796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.685796 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.641 local terms energy: -132.983998 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -41.207 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -400.140375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140375 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.931 local terms energy: -120.606384 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -366.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444820 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -107.942 Base-Backbone interact. energy: -0.293 local terms energy: -119.523793 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -34.303 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -351.126995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.126995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.126995 (E_RNA) where: Base-Base interactions energy: -228.430 where: short stacking energy: -96.603 Base-Backbone interact. energy: 1.367 local terms energy: -124.064230 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -346.001523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.001523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.001523 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -92.879 Base-Backbone interact. energy: -0.056 local terms energy: -106.692092 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -309.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433200 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -95.951 Base-Backbone interact. energy: -1.320 local terms energy: -106.700939 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -31.508 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -296.849264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.849264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849264 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -96.061 Base-Backbone interact. energy: -0.071 local terms energy: -92.576089 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -244.943738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.943738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.943738 (E_RNA) where: Base-Base interactions energy: -153.609 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.478 local terms energy: -90.856603 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -124.274794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.274794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.274794 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.386 local terms energy: -87.413546 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -128.667335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.667335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.667335 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -31.518 Base-Backbone interact. energy: -1.547 local terms energy: -74.689188 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 1.611 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -394.712443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.712443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.712443 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.484 local terms energy: -135.279192 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.472 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -373.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.855246 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.611 local terms energy: -118.746262 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -34.317 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: 313 Temperature: 1.000000 Total energy: -392.915069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915069 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.829 local terms energy: -130.065089 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -360.404791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.404791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404791 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -121.622 Base-Backbone interact. energy: 2.441 local terms energy: -115.949000 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -343.469164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.469164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.469164 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -114.313 Base-Backbone interact. energy: -0.562 local terms energy: -99.965775 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -307.756890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.756890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756890 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.809 local terms energy: -111.345666 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -28.474 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -302.519018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.519018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.519018 (E_RNA) where: Base-Base interactions energy: -197.257 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.192 local terms energy: -105.069627 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -297.626054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.626054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.626054 (E_RNA) where: Base-Base interactions energy: -200.784 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.838 local terms energy: -96.003550 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -132.466647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.466647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.466647 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -51.094 Base-Backbone interact. energy: 3.361 local terms energy: -75.733731 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -113.548744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.548744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.548744 (E_RNA) where: Base-Base interactions energy: -51.785 where: short stacking energy: -39.530 Base-Backbone interact. energy: -0.031 local terms energy: -61.733085 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -2.491 tors. eta vs tors. theta energy: 7.212 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -408.116088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.116088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.116088 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.441 local terms energy: -137.483690 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.443 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -379.293676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293676 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.091 local terms energy: -123.765029 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -35.394 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: 314 Temperature: 1.000000 Total energy: -396.465197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.465197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.465197 (E_RNA) where: Base-Base interactions energy: -274.861 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.184 local terms energy: -121.420352 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -374.519977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.519977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519977 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -112.342 Base-Backbone interact. energy: 1.333 local terms energy: -123.391748 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -377.189638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.189638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.189638 (E_RNA) where: Base-Base interactions energy: -248.734 where: short stacking energy: -110.904 Base-Backbone interact. energy: 0.815 local terms energy: -129.270845 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.518 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -304.173641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.173641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.173641 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.907 local terms energy: -106.676089 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -25.114 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -295.627293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.627293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.627293 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.058 local terms energy: -97.076206 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -318.340937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.340937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340937 (E_RNA) where: Base-Base interactions energy: -214.701 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.101 local terms energy: -103.539127 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -119.376728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.376728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.376728 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -37.684 Base-Backbone interact. energy: 0.354 local terms energy: -82.046916 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -126.147231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.147231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.147231 (E_RNA) where: Base-Base interactions energy: -41.313 where: short stacking energy: -30.444 Base-Backbone interact. energy: 0.775 local terms energy: -85.609190 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -405.595802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.595802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.595802 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.048 local terms energy: -128.416048 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.777 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: 315 Temperature: 0.950000 Total energy: -404.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669294 (E_RNA) where: Base-Base interactions energy: -272.027 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.230 local terms energy: -132.412903 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -38.716 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -388.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.069678 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -106.555 Base-Backbone interact. energy: -1.504 local terms energy: -129.207116 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -364.781213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.781213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.781213 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -102.671 Base-Backbone interact. energy: -1.156 local terms energy: -115.323651 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -350.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.026121 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.435 local terms energy: -106.558718 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -295.561335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561335 (E_RNA) where: Base-Base interactions energy: -189.867 where: short stacking energy: -84.187 Base-Backbone interact. energy: 0.359 local terms energy: -106.052733 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.406 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -314.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.843639 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.252 local terms energy: -100.691695 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -303.584394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.584394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.584394 (E_RNA) where: Base-Base interactions energy: -211.004 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.997 local terms energy: -91.583304 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.840 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -116.882863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.882863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.882863 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -30.557 Base-Backbone interact. energy: 1.061 local terms energy: -77.114524 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: 7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -112.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.985649 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.146 local terms energy: -68.837552 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -403.336626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.336626 (E_RNA) where: Base-Base interactions energy: -285.826 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.039 local terms energy: -117.471511 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -33.077 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -396.270716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.270716 (E_RNA) where: Base-Base interactions energy: -269.361 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.026 local terms energy: -126.884233 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.500 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -381.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124911 (E_RNA) where: Base-Base interactions energy: -263.377 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.102 local terms energy: -117.645396 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -359.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.403568 (E_RNA) where: Base-Base interactions energy: -244.325 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.385 local terms energy: -114.693408 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -352.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998130 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.004 local terms energy: -111.045785 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -303.159668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159668 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.212 local terms energy: -102.302232 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.881 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -340.060800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060800 (E_RNA) where: Base-Base interactions energy: -237.572 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.031 local terms energy: -102.458011 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -29.165 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -268.747202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.747202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.747202 (E_RNA) where: Base-Base interactions energy: -167.121 where: short stacking energy: -72.770 Base-Backbone interact. energy: -0.212 local terms energy: -101.414255 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -19.994 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -118.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.187557 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.507 local terms energy: -82.900443 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -114.038333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.038333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.038333 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -31.954 Base-Backbone interact. energy: 5.545 local terms energy: -85.880761 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -16.089 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: 317 Temperature: 0.900000 Total energy: -407.456029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.456029 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.000 local terms energy: -128.776930 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -395.278313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.278313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.278313 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -110.503 Base-Backbone interact. energy: 0.027 local terms energy: -123.545368 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -402.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380951 (E_RNA) where: Base-Base interactions energy: -270.309 where: short stacking energy: -97.760 Base-Backbone interact. energy: -1.151 local terms energy: -130.920569 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -36.328 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -367.323957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.323957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.323957 (E_RNA) where: Base-Base interactions energy: -248.570 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.090 local terms energy: -118.664102 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -360.000484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.000484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.000484 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.733 local terms energy: -106.456962 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -35.365 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -341.378327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.378327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.378327 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -101.354 Base-Backbone interact. energy: 0.724 local terms energy: -106.867149 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -298.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.972505 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.326 local terms energy: -99.745860 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -24.052 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -275.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139337 (E_RNA) where: Base-Base interactions energy: -177.714 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.217 local terms energy: -97.208258 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -115.726029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.726029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.726029 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -27.326 Base-Backbone interact. energy: -1.160 local terms energy: -79.472772 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -1.716 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -125.283732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283732 (E_RNA) where: Base-Base interactions energy: -59.985 where: short stacking energy: -34.073 Base-Backbone interact. energy: -1.866 local terms energy: -63.432553 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -410.097025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.097025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.097025 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.671 local terms energy: -134.436664 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -403.693808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.693808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.693808 (E_RNA) where: Base-Base interactions energy: -270.508 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.674 local terms energy: -132.512287 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.284 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -389.873321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.873321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.873321 (E_RNA) where: Base-Base interactions energy: -261.940 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.127 local terms energy: -127.805779 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -33.483 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -363.192923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.192923 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.089 local terms energy: -115.679514 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -348.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.416657 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.827 local terms energy: -106.295843 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -341.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.871752 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.009 local terms energy: -111.991318 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -304.087807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.087807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.087807 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.439 local terms energy: -103.542966 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -280.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.183025 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.513 local terms energy: -97.371232 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -117.130104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.130104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.130104 (E_RNA) where: Base-Base interactions energy: -30.575 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.149 local terms energy: -86.406212 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -13.902 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -110.245461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.245461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.245461 (E_RNA) where: Base-Base interactions energy: -46.520 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.558 local terms energy: -63.167377 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -9.355 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: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.534341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.534341 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -118.835 Base-Backbone interact. energy: 0.042 local terms energy: -123.528934 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.273 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -407.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.027125 (E_RNA) where: Base-Base interactions energy: -280.022 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.005 local terms energy: -126.999973 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -375.979684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979684 (E_RNA) where: Base-Base interactions energy: -255.284 where: short stacking energy: -109.999 Base-Backbone interact. energy: 0.781 local terms energy: -121.477269 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -27.885 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -343.130737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.130737 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.504 local terms energy: -115.071642 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -363.414124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.414124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.414124 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -104.315 Base-Backbone interact. energy: 2.590 local terms energy: -118.690879 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -32.626 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -332.074135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.074135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074135 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -91.269 Base-Backbone interact. energy: 0.714 local terms energy: -111.399940 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -22.577 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: 319 Temperature: 1.200000 Total energy: -316.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.125098 (E_RNA) where: Base-Base interactions energy: -211.943 where: short stacking energy: -83.749 Base-Backbone interact. energy: -0.114 local terms energy: -104.068005 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -20.696 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -281.697034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.697034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.697034 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -83.859 Base-Backbone interact. energy: 1.096 local terms energy: -100.032051 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -23.627 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -125.246456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.246456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.246456 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -41.916 Base-Backbone interact. energy: -0.062 local terms energy: -81.351572 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -113.274129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.274129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.274129 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -41.328 Base-Backbone interact. energy: 1.199 local terms energy: -71.081183 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -8.993 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -405.542460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.542460 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.068 local terms energy: -132.917222 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.097 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -408.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.431178 (E_RNA) where: Base-Base interactions energy: -281.565 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.075 local terms energy: -126.791567 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -37.024 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: 320 Temperature: 1.000000 Total energy: -367.141012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141012 (E_RNA) where: Base-Base interactions energy: -245.117 where: short stacking energy: -98.718 Base-Backbone interact. energy: 1.110 local terms energy: -123.134241 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -346.137963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137963 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.346 local terms energy: -119.750608 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -29.417 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -350.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.855903 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.044 local terms energy: -125.188316 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -347.818630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.818630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.818630 (E_RNA) where: Base-Base interactions energy: -229.441 where: short stacking energy: -90.735 Base-Backbone interact. energy: -0.953 local terms energy: -117.424647 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -35.567 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -286.981324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.981324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981324 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -85.881 Base-Backbone interact. energy: -1.024 local terms energy: -97.012318 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -270.823335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.823335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.823335 (E_RNA) where: Base-Base interactions energy: -170.911 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.295 local terms energy: -99.617395 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -122.873981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.873981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.873981 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -37.391 Base-Backbone interact. energy: 1.415 local terms energy: -83.869204 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -111.345328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.345328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.345328 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -36.766 Base-Backbone interact. energy: -1.097 local terms energy: -66.752074 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -403.060953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060953 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.320 local terms energy: -117.341991 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -33.770 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -383.414239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.414239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.414239 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.013 local terms energy: -125.536649 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -34.141 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -379.058311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058311 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.106 local terms energy: -120.165637 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -34.534 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -357.617904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.617904 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.665 local terms energy: -111.173210 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -362.007033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.007033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007033 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.887 local terms energy: -126.693076 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -319.343694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.343694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.343694 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -95.871 Base-Backbone interact. energy: -1.020 local terms energy: -94.178628 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -329.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.540830 (E_RNA) where: Base-Base interactions energy: -233.844 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.038 local terms energy: -95.657937 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -28.894 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -267.613477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613477 (E_RNA) where: Base-Base interactions energy: -179.958 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.194 local terms energy: -87.461697 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.756 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -111.238024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.238024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.238024 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -29.513 Base-Backbone interact. energy: 1.425 local terms energy: -77.078247 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -117.719178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.719178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.719178 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -34.565 Base-Backbone interact. energy: -1.254 local terms energy: -71.244950 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -407.635987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.635987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.635987 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.096 local terms energy: -122.119513 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -392.832518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832518 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.654 local terms energy: -125.374636 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -32.410 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -391.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.402537 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.375 local terms energy: -125.874645 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.076 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: 322 Temperature: 1.050000 Total energy: -363.702907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702907 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.104 local terms energy: -115.990199 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -334.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563453 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.609 local terms energy: -114.167127 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -341.164181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.164181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164181 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.086 local terms energy: -110.470750 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.839 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -314.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.197504 (E_RNA) where: Base-Base interactions energy: -206.793 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.010 local terms energy: -107.394410 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -275.535447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.535447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.535447 (E_RNA) where: Base-Base interactions energy: -169.181 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.111 local terms energy: -106.242522 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -132.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.710982 (E_RNA) where: Base-Base interactions energy: -70.062 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.692 local terms energy: -61.957035 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -112.454377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454377 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -34.479 Base-Backbone interact. energy: 0.086 local terms energy: -73.705456 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -417.128570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.128570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.128570 (E_RNA) where: Base-Base interactions energy: -285.683 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.105 local terms energy: -131.340651 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -406.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.904552 (E_RNA) where: Base-Base interactions energy: -279.939 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.591 local terms energy: -126.374347 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.568 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -391.937760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.937760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.937760 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.448 local terms energy: -112.919480 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -32.520 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -353.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461285 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.976 local terms energy: -105.981233 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -357.884824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884824 (E_RNA) where: Base-Base interactions energy: -241.690 where: short stacking energy: -93.829 Base-Backbone interact. energy: 0.020 local terms energy: -116.214856 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -329.384646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.384646 (E_RNA) where: Base-Base interactions energy: -218.091 where: short stacking energy: -85.381 Base-Backbone interact. energy: -1.132 local terms energy: -110.161788 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -340.179475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.179475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179475 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -95.866 Base-Backbone interact. energy: -0.019 local terms energy: -106.729576 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -280.518685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.518685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.518685 (E_RNA) where: Base-Base interactions energy: -176.644 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.314 local terms energy: -103.560515 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -119.750413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.750413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.750413 (E_RNA) where: Base-Base interactions energy: -56.222 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.548 local terms energy: -62.980678 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -117.729995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.729995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.729995 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.378 local terms energy: -61.768370 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 0.376 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -414.664267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.664267 (E_RNA) where: Base-Base interactions energy: -277.363 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.066 local terms energy: -137.234420 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -399.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.773924 (E_RNA) where: Base-Base interactions energy: -277.859 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.192 local terms energy: -121.722256 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -357.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.488630 (E_RNA) where: Base-Base interactions energy: -240.384 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.123 local terms energy: -116.981403 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -400.404284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.404284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.404284 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.891 local terms energy: -121.777332 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -348.009128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.009128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.009128 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.692 local terms energy: -118.134739 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -360.836990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.836990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.836990 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.084 local terms energy: -128.297591 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -290.639132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639132 (E_RNA) where: Base-Base interactions energy: -180.774 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.463 local terms energy: -109.401937 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -23.942 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -305.550701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.550701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.550701 (E_RNA) where: Base-Base interactions energy: -209.088 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.662 local terms energy: -95.801298 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -109.872678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.872678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.872678 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.376 local terms energy: -76.219294 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -5.817 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -120.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.830944 (E_RNA) where: Base-Base interactions energy: -55.430 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.181 local terms energy: -65.219848 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -409.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.139726 (E_RNA) where: Base-Base interactions energy: -279.975 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.061 local terms energy: -129.103016 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -372.835488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835488 (E_RNA) where: Base-Base interactions energy: -259.885 where: short stacking energy: -104.945 Base-Backbone interact. energy: 0.708 local terms energy: -113.657936 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -388.629614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629614 (E_RNA) where: Base-Base interactions energy: -262.928 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.431 local terms energy: -125.270431 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -391.613503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.613503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.613503 (E_RNA) where: Base-Base interactions energy: -273.455 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.063 local terms energy: -118.096144 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -32.300 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -315.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.082485 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -86.963 Base-Backbone interact. energy: -1.174 local terms energy: -107.519720 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -364.745702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.745702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745702 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -109.860 Base-Backbone interact. energy: 2.681 local terms energy: -116.923254 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -288.630360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.630360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.630360 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -80.604 Base-Backbone interact. energy: 0.095 local terms energy: -98.378343 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -302.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764137 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.132 local terms energy: -105.244619 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.363 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -122.149751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.149751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.149751 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -42.795 Base-Backbone interact. energy: -0.290 local terms energy: -78.960842 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.883 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -110.500262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.500262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.500262 (E_RNA) where: Base-Base interactions energy: -33.416 where: short stacking energy: -25.027 Base-Backbone interact. energy: -0.144 local terms energy: -76.939984 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: 4.890 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -409.464739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.464739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.464739 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -109.717 Base-Backbone interact. energy: -1.481 local terms energy: -126.193853 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -387.598919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.598919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.598919 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.475 local terms energy: -133.522597 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -35.556 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -387.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842773 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.018 local terms energy: -123.350328 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -377.252333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.252333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.252333 (E_RNA) where: Base-Base interactions energy: -256.219 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.638 local terms energy: -120.395317 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -379.028841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.028841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.028841 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.002 local terms energy: -124.667905 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -315.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.765568 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.534 local terms energy: -117.241842 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -341.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.194865 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -91.433 Base-Backbone interact. energy: 1.325 local terms energy: -119.623003 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -28.962 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -258.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.724755 (E_RNA) where: Base-Base interactions energy: -176.480 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.894 local terms energy: -81.350262 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -5.975 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -130.795718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.795718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.795718 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -37.366 Base-Backbone interact. energy: -0.081 local terms energy: -92.519314 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -127.290765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.290765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.290765 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -42.449 Base-Backbone interact. energy: 3.950 local terms energy: -84.614375 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -4.773 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -394.763577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.763577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.763577 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.212 local terms energy: -127.733835 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -407.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.808104 (E_RNA) where: Base-Base interactions energy: -288.899 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.124 local terms energy: -118.785685 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.626 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: 327 Temperature: 1.000000 Total energy: -375.664356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.664356 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.032 local terms energy: -125.106713 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -372.569957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.569957 (E_RNA) where: Base-Base interactions energy: -251.842 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.004 local terms energy: -120.723632 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.983 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -372.023285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.023285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023285 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.005 local terms energy: -122.620190 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -343.788727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.788727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788727 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.048 local terms energy: -107.563042 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.681 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -312.908920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.908920 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.275 local terms energy: -105.198600 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -11.356 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -270.031074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.031074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031074 (E_RNA) where: Base-Base interactions energy: -165.033 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.994 local terms energy: -104.004548 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -18.763 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -130.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.939986 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.527 local terms energy: -83.546636 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -116.004603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.004603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.004603 (E_RNA) where: Base-Base interactions energy: -42.549 where: short stacking energy: -41.432 Base-Backbone interact. energy: -0.977 local terms energy: -72.478389 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -400.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.468637 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.068 local terms energy: -114.544763 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -33.097 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -403.801171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801171 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.797 local terms energy: -126.511890 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -385.798626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.798626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798626 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.001 local terms energy: -125.731968 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -34.184 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -376.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.052804 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.006 local terms energy: -119.318233 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -37.970 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -376.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876549 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.696 local terms energy: -116.732205 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -354.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.877659 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.387 local terms energy: -117.590198 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -271.700162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.700162 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.500 local terms energy: -97.098685 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -16.224 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -266.287383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287383 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.271 local terms energy: -95.616414 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -115.028999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028999 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.220 local terms energy: -77.597969 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.316 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -110.428614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428614 (E_RNA) where: Base-Base interactions energy: -35.301 where: short stacking energy: -30.849 Base-Backbone interact. energy: 0.398 local terms energy: -75.525155 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -405.423802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.423802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.423802 (E_RNA) where: Base-Base interactions energy: -273.684 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.046 local terms energy: -131.693805 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -398.867898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.867898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.867898 (E_RNA) where: Base-Base interactions energy: -273.535 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.757 local terms energy: -124.576092 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -394.565737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.565737 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.435 local terms energy: -122.712895 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -35.561 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -394.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.646328 (E_RNA) where: Base-Base interactions energy: -266.880 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.028 local terms energy: -127.738424 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -363.797112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797112 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.038 local terms energy: -121.392525 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -369.655486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.655486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.655486 (E_RNA) where: Base-Base interactions energy: -245.952 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.528 local terms energy: -123.175048 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -33.508 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -283.013107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.013107 (E_RNA) where: Base-Base interactions energy: -181.913 where: short stacking energy: -74.023 Base-Backbone interact. energy: -1.163 local terms energy: -99.936702 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -20.347 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: 329 Temperature: 1.250000 Total energy: -270.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669676 (E_RNA) where: Base-Base interactions energy: -176.333 where: short stacking energy: -73.739 Base-Backbone interact. energy: 0.715 local terms energy: -95.051056 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -114.553779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.553779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.553779 (E_RNA) where: Base-Base interactions energy: -56.514 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.550 local terms energy: -57.488907 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -111.739998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.739998 (E_RNA) where: Base-Base interactions energy: -34.697 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.397 local terms energy: -76.646116 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -6.066 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -392.673830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673830 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.350 local terms energy: -121.683577 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -387.490064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490064 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -108.355 Base-Backbone interact. energy: 0.281 local terms energy: -125.878171 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -32.453 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -391.967817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967817 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.850 local terms energy: -126.934853 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -377.227982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.227982 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.443 local terms energy: -109.214220 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -348.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507849 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.300 local terms energy: -113.023070 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -28.435 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -335.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914572 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.497 local terms energy: -106.567985 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -281.289237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.289237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.289237 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.374 local terms energy: -94.465343 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -281.756054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756054 (E_RNA) where: Base-Base interactions energy: -185.825 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.637 local terms energy: -95.294221 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.218 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -126.976986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976986 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -36.233 Base-Backbone interact. energy: -0.289 local terms energy: -79.127004 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: 7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -112.397901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.397901 (E_RNA) where: Base-Base interactions energy: -34.513 where: short stacking energy: -29.078 Base-Backbone interact. energy: -1.192 local terms energy: -76.693200 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -398.394541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.394541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.394541 (E_RNA) where: Base-Base interactions energy: -275.540 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.188 local terms energy: -122.666715 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -38.796 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: 331 Temperature: 0.950000 Total energy: -402.895393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.895393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895393 (E_RNA) where: Base-Base interactions energy: -277.347 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.507 local terms energy: -125.041627 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -31.522 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -387.074454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.074454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.074454 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.784 local terms energy: -120.955330 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -370.848693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.848693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.848693 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.012 local terms energy: -123.246386 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -366.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.306371 (E_RNA) where: Base-Base interactions energy: -256.532 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.757 local terms energy: -109.016893 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -336.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032339 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.269 local terms energy: -104.786766 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -285.103035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.103035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.103035 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.251 local terms energy: -103.035324 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.691 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -276.928080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.928080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.928080 (E_RNA) where: Base-Base interactions energy: -176.078 where: short stacking energy: -85.299 Base-Backbone interact. energy: 2.335 local terms energy: -103.184552 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -122.193546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.193546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.193546 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.875 local terms energy: -75.794093 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -110.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677943 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -26.004 Base-Backbone interact. energy: -1.105 local terms energy: -81.667504 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -411.628793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.628793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.628793 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.050 local terms energy: -130.150489 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -406.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.108087 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.867 local terms energy: -136.455478 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -35.370 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.218411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218411 (E_RNA) where: Base-Base interactions energy: -252.746 where: short stacking energy: -114.436 Base-Backbone interact. energy: 0.496 local terms energy: -120.968738 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -32.292 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -383.147737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.147737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.147737 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.817 local terms energy: -119.658792 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -32.333 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -348.308417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.308417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308417 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -93.948 Base-Backbone interact. energy: -1.631 local terms energy: -103.918737 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -342.569513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.569513 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -104.170 Base-Backbone interact. energy: -0.055 local terms energy: -107.410832 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -27.167 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -299.452641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.452641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.452641 (E_RNA) where: Base-Base interactions energy: -198.236 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.433 local terms energy: -100.783438 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -263.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.011070 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.391 local terms energy: -104.191676 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -22.419 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -123.484161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.484161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.484161 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.185 local terms energy: -70.804749 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -123.793727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.793727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.793727 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -34.853 Base-Backbone interact. energy: 0.056 local terms energy: -76.159535 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -2.655 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -401.595775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.595775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.595775 (E_RNA) where: Base-Base interactions energy: -274.891 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.023 local terms energy: -126.681645 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -35.155 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -394.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973271 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.185 local terms energy: -123.382404 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -35.489 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -375.728441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.728441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728441 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -106.301 Base-Backbone interact. energy: -1.372 local terms energy: -117.246117 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -367.127316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127316 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.638 local terms energy: -125.728761 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -347.575668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.575668 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -96.281 Base-Backbone interact. energy: -0.031 local terms energy: -116.404169 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -29.633 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -343.319076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.319076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.319076 (E_RNA) where: Base-Base interactions energy: -237.297 where: short stacking energy: -85.735 Base-Backbone interact. energy: 0.223 local terms energy: -106.245229 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -292.468762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.468762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.468762 (E_RNA) where: Base-Base interactions energy: -181.061 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.040 local terms energy: -111.367668 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -292.036018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.036018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.036018 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.837 local terms energy: -104.998520 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -26.816 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -145.077022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.077022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.077022 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -34.514 Base-Backbone interact. energy: -0.234 local terms energy: -78.211460 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -118.413508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413508 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -47.755 Base-Backbone interact. energy: 1.763 local terms energy: -65.313360 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -391.481629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.481629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.481629 (E_RNA) where: Base-Base interactions energy: -261.243 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.856 local terms energy: -129.383399 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -34.767 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -404.377096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.377096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.377096 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -104.445 Base-Backbone interact. energy: -1.440 local terms energy: -130.111661 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -374.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.303056 (E_RNA) where: Base-Base interactions energy: -247.998 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.301 local terms energy: -126.003947 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -373.172069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.172069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.172069 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.036 local terms energy: -115.053265 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -336.997985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.997985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997985 (E_RNA) where: Base-Base interactions energy: -231.004 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.178 local terms energy: -105.815597 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.278 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -350.233902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.233902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233902 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.122 local terms energy: -124.495827 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -289.013895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.013895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.013895 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.395 local terms energy: -95.041657 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -7.943 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -267.731574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.731574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.731574 (E_RNA) where: Base-Base interactions energy: -175.054 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.217 local terms energy: -92.460573 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -12.811 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -139.661244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.661244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.661244 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -33.003 Base-Backbone interact. energy: -0.394 local terms energy: -69.395308 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.596275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.596275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.596275 (E_RNA) where: Base-Base interactions energy: -33.725 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.753 local terms energy: -73.118170 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: 3.945 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -398.750384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.750384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.750384 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.265 local terms energy: -131.145379 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.533 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -399.668045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668045 (E_RNA) where: Base-Base interactions energy: -273.572 where: short stacking energy: -106.677 Base-Backbone interact. energy: -1.110 local terms energy: -124.985727 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -37.161 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -384.914832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914832 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.106 local terms energy: -120.463718 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -354.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907021 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -98.670 Base-Backbone interact. energy: -1.470 local terms energy: -107.854391 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -379.868059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.868059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.868059 (E_RNA) where: Base-Base interactions energy: -268.584 where: short stacking energy: -113.397 Base-Backbone interact. energy: 0.749 local terms energy: -112.033287 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -36.285 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -343.170899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.170899 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.396 local terms energy: -97.193316 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -29.973 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: 335 Temperature: 1.200000 Total energy: -279.816747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.816747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.816747 (E_RNA) where: Base-Base interactions energy: -182.110 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.084 local terms energy: -97.623080 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -22.877 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -282.521763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521763 (E_RNA) where: Base-Base interactions energy: -181.196 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.002 local terms energy: -101.323929 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.794 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -134.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.561907 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -49.746 Base-Backbone interact. energy: 2.609 local terms energy: -79.689961 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -124.003795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.003795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.003795 (E_RNA) where: Base-Base interactions energy: -43.714 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.093 local terms energy: -80.197005 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -411.021636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.021636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.021636 (E_RNA) where: Base-Base interactions energy: -278.359 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.107 local terms energy: -132.555325 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -399.827966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.827966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.827966 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -116.571 Base-Backbone interact. energy: 0.540 local terms energy: -137.014597 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -383.126171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126171 (E_RNA) where: Base-Base interactions energy: -257.983 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.114 local terms energy: -125.028632 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -361.017418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.017418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017418 (E_RNA) where: Base-Base interactions energy: -248.942 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.972 local terms energy: -111.103444 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -22.867 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -371.943093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.943093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.943093 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.219 local terms energy: -127.083856 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -35.216 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: 336 Temperature: 1.150000 Total energy: -342.307470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.307470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.307470 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.179 local terms energy: -117.799504 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -30.060 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -298.437682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.437682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.437682 (E_RNA) where: Base-Base interactions energy: -191.801 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.322 local terms energy: -106.314717 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -293.313977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313977 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.112 local terms energy: -100.013035 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.149 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -123.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.154651 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.196 local terms energy: -83.631201 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -4.499 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -118.644641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.644641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.644641 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -42.809 Base-Backbone interact. energy: -0.128 local terms energy: -72.294681 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: 1.812 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: 337 Temperature: 0.900000 Total energy: -408.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.801571 (E_RNA) where: Base-Base interactions energy: -282.733 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.357 local terms energy: -125.712152 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -35.462 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -390.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.439597 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.017 local terms energy: -132.511327 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -391.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267367 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.085 local terms energy: -126.674115 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -371.697750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.697750 (E_RNA) where: Base-Base interactions energy: -257.813 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.027 local terms energy: -113.858427 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -365.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.994007 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -113.715 Base-Backbone interact. energy: 0.916 local terms energy: -114.203807 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -32.545 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -303.003343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.003343 (E_RNA) where: Base-Base interactions energy: -193.860 where: short stacking energy: -95.214 Base-Backbone interact. energy: -1.246 local terms energy: -107.897259 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -331.983628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983628 (E_RNA) where: Base-Base interactions energy: -221.092 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.241 local terms energy: -110.650916 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -26.011 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -275.566221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566221 (E_RNA) where: Base-Base interactions energy: -169.784 where: short stacking energy: -79.688 Base-Backbone interact. energy: 0.839 local terms energy: -106.621802 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.307 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -117.344976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.344976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.344976 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.324 local terms energy: -78.039202 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -126.128819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.128819 (E_RNA) where: Base-Base interactions energy: -48.307 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.995 local terms energy: -76.827012 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -403.611580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.611580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.611580 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.665 local terms energy: -133.520810 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -400.431603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.431603 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.054 local terms energy: -126.669549 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.214 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -368.196572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.196572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.196572 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.405 local terms energy: -114.519532 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -27.740 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -354.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.508404 (E_RNA) where: Base-Base interactions energy: -245.771 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.495 local terms energy: -108.242666 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.478 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -380.912561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.912561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.912561 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.047 local terms energy: -116.471331 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -295.985197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.985197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.985197 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.197 local terms energy: -101.032529 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -342.815480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.815480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.815480 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.532 local terms energy: -109.759841 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -269.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.782387 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.375 local terms energy: -100.080237 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -136.115035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.115035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.115035 (E_RNA) where: Base-Base interactions energy: -47.125 where: short stacking energy: -45.099 Base-Backbone interact. energy: -0.179 local terms energy: -88.811252 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -11.772 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -125.926015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.926015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.926015 (E_RNA) where: Base-Base interactions energy: -37.486 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.574 local terms energy: -87.866489 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -398.394995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.394995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.394995 (E_RNA) where: Base-Base interactions energy: -259.999 where: short stacking energy: -110.344 Base-Backbone interact. energy: 0.391 local terms energy: -138.786625 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -398.404147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404147 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.007 local terms energy: -128.874012 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.505 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -368.648902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.648902 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.259 local terms energy: -107.787016 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -28.089 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -334.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.834973 (E_RNA) where: Base-Base interactions energy: -232.642 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.221 local terms energy: -101.972131 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -345.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.264699 (E_RNA) where: Base-Base interactions energy: -228.301 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.117 local terms energy: -116.846429 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -355.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.586298 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.567 local terms energy: -111.821952 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -33.786 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -289.075995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.075995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.075995 (E_RNA) where: Base-Base interactions energy: -194.895 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.189 local terms energy: -93.991410 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -22.355 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -272.948523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.948523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.948523 (E_RNA) where: Base-Base interactions energy: -175.928 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.254 local terms energy: -96.766033 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -115.218765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.218765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.218765 (E_RNA) where: Base-Base interactions energy: -54.829 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.866 local terms energy: -59.523989 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: 4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -112.560702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560702 (E_RNA) where: Base-Base interactions energy: -39.008 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.902 local terms energy: -72.650101 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.961 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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -407.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.517920 (E_RNA) where: Base-Base interactions energy: -287.433 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.114 local terms energy: -119.971504 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.807 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -398.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175633 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.125 local terms energy: -130.913849 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -33.242 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -374.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.069729 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.323 local terms energy: -112.958379 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -360.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.656092 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.551 local terms energy: -112.606769 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -347.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.166336 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -90.611 Base-Backbone interact. energy: -1.054 local terms energy: -114.058376 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -21.798 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -354.105829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.105829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.105829 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -110.584 Base-Backbone interact. energy: 3.142 local terms energy: -110.194565 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -28.946 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -287.658020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.658020 (E_RNA) where: Base-Base interactions energy: -188.721 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.197 local terms energy: -98.740808 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.885 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -270.838479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.838479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.838479 (E_RNA) where: Base-Base interactions energy: -178.056 where: short stacking energy: -74.986 Base-Backbone interact. energy: 0.051 local terms energy: -92.833107 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -110.534661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.534661 (E_RNA) where: Base-Base interactions energy: -38.526 where: short stacking energy: -26.257 Base-Backbone interact. energy: 0.969 local terms energy: -72.976906 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: 4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -109.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.952644 (E_RNA) where: Base-Base interactions energy: -38.507 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.287 local terms energy: -71.158935 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.664 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -406.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.947790 (E_RNA) where: Base-Base interactions energy: -274.801 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.138 local terms energy: -132.009118 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -384.568455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.568455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.568455 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.667 local terms energy: -122.539906 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -33.399 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: 341 Temperature: 1.000000 Total energy: -397.196805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.196805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.196805 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -108.329 Base-Backbone interact. energy: 0.920 local terms energy: -133.594373 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.039 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -364.561446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.561446 (E_RNA) where: Base-Base interactions energy: -247.804 where: short stacking energy: -107.026 Base-Backbone interact. energy: 1.474 local terms energy: -118.231539 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -344.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547122 (E_RNA) where: Base-Base interactions energy: -228.654 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.088 local terms energy: -115.804877 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -25.180 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -366.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.426633 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.404 local terms energy: -113.560452 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -286.623182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.623182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.623182 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.776 local terms energy: -94.209868 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -24.974 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -293.578075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.578075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.578075 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.450 local terms energy: -102.434874 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -133.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.027955 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.192 local terms energy: -89.052554 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -9.616 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -120.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.083877 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -34.637 Base-Backbone interact. energy: 0.736 local terms energy: -76.321285 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.063 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -388.899838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.899838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899838 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.563 local terms energy: -121.488758 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -398.648956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.648956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.648956 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.628 local terms energy: -126.953033 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -394.900824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.900824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.900824 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.447 local terms energy: -121.153288 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -34.060 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -380.681312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681312 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -109.137 Base-Backbone interact. energy: -0.570 local terms energy: -126.758756 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -361.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.430337 (E_RNA) where: Base-Base interactions energy: -244.168 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.036 local terms energy: -117.225872 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -351.846298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846298 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.069 local terms energy: -116.746166 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -32.952 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -309.757418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.757418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757418 (E_RNA) where: Base-Base interactions energy: -215.684 where: short stacking energy: -101.047 Base-Backbone interact. energy: -0.004 local terms energy: -94.069292 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -268.083252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.083252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.083252 (E_RNA) where: Base-Base interactions energy: -167.224 where: short stacking energy: -84.308 Base-Backbone interact. energy: 0.565 local terms energy: -101.423583 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -116.059849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.059849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059849 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -37.496 Base-Backbone interact. energy: -1.028 local terms energy: -74.041320 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -107.945768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.945768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.945768 (E_RNA) where: Base-Base interactions energy: -35.124 where: short stacking energy: -18.415 Base-Backbone interact. energy: -2.025 local terms energy: -70.796972 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -397.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.772007 (E_RNA) where: Base-Base interactions energy: -278.438 where: short stacking energy: -110.867 Base-Backbone interact. energy: -1.032 local terms energy: -118.302133 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -31.849 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -391.234450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234450 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.014 local terms energy: -121.791968 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -391.577824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.577824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.577824 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.135 local terms energy: -127.139034 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -35.874 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -363.386992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.386992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.386992 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.243 local terms energy: -106.958693 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -325.757662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757662 (E_RNA) where: Base-Base interactions energy: -216.971 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.132 local terms energy: -108.654558 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.752 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -340.035022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.035022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.035022 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -89.792 Base-Backbone interact. energy: -1.814 local terms energy: -119.443464 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -293.153174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.153174 (E_RNA) where: Base-Base interactions energy: -186.814 where: short stacking energy: -82.096 Base-Backbone interact. energy: 0.654 local terms energy: -106.993235 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -279.530092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.530092 (E_RNA) where: Base-Base interactions energy: -183.747 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.680 local terms energy: -95.102541 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -115.111501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.111501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.111501 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -31.726 Base-Backbone interact. energy: -0.966 local terms energy: -71.770543 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -0.604 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -121.649250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.649250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.649250 (E_RNA) where: Base-Base interactions energy: -52.504 where: short stacking energy: -39.390 Base-Backbone interact. energy: -1.083 local terms energy: -68.061967 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -401.763097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763097 (E_RNA) where: Base-Base interactions energy: -278.124 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.102 local terms energy: -123.536935 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -33.472 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -392.808816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.808816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808816 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -108.956 Base-Backbone interact. energy: 0.135 local terms energy: -124.917728 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -400.998720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998720 (E_RNA) where: Base-Base interactions energy: -269.318 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.079 local terms energy: -131.602237 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -34.966 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -366.543597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.543597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.543597 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -101.457 Base-Backbone interact. energy: 1.125 local terms energy: -118.327374 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -365.577629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577629 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -107.073 Base-Backbone interact. energy: 0.564 local terms energy: -115.822712 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -343.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.160015 (E_RNA) where: Base-Base interactions energy: -224.234 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.267 local terms energy: -118.658316 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -30.089 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: 344 Temperature: 1.200000 Total energy: -310.044493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.044493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.044493 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.246 local terms energy: -101.387942 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -26.713 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -272.232377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.232377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.232377 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.245 local terms energy: -96.663853 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -126.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.795393 (E_RNA) where: Base-Base interactions energy: -64.283 where: short stacking energy: -34.758 Base-Backbone interact. energy: -0.506 local terms energy: -62.006286 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -134.465565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.465565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.465565 (E_RNA) where: Base-Base interactions energy: -51.666 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.727 local terms energy: -82.072397 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 0.585 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -406.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.518208 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.078 local terms energy: -120.086908 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -406.404118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.404118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.404118 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.067 local terms energy: -131.842841 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -392.869196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.869196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869196 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.124 local terms energy: -125.051421 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -32.488 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: 345 Temperature: 1.050000 Total energy: -379.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264690 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.006 local terms energy: -124.691128 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -36.564 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -362.597965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597965 (E_RNA) where: Base-Base interactions energy: -237.589 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.134 local terms energy: -124.874300 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -325.781765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.781765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.781765 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.467 local terms energy: -110.244473 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -327.099506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.099506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.099506 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.101 local terms energy: -110.954396 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -31.583 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -275.375049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.375049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.375049 (E_RNA) where: Base-Base interactions energy: -182.946 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.092 local terms energy: -92.336919 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -122.599220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.599220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.599220 (E_RNA) where: Base-Base interactions energy: -60.331 where: short stacking energy: -39.271 Base-Backbone interact. energy: 0.615 local terms energy: -62.882941 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -0.406 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: 345 Temperature: 1.350000 Total energy: -117.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.976609 (E_RNA) where: Base-Base interactions energy: -55.739 where: short stacking energy: -30.833 Base-Backbone interact. energy: -0.184 local terms energy: -62.053339 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -404.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.431141 (E_RNA) where: Base-Base interactions energy: -277.672 where: short stacking energy: -116.036 Base-Backbone interact. energy: 0.159 local terms energy: -126.917281 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -402.753600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.753600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753600 (E_RNA) where: Base-Base interactions energy: -280.985 where: short stacking energy: -117.096 Base-Backbone interact. energy: 0.217 local terms energy: -121.984911 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -34.618 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -388.587237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.587237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587237 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.370 local terms energy: -122.220385 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -375.106122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.106122 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.334 local terms energy: -120.970684 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -359.448099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.448099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448099 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.292 local terms energy: -107.065842 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.247 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -334.345335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.345335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345335 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.491 local terms energy: -108.062057 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -367.117031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.117031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117031 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -107.500 Base-Backbone interact. energy: -0.209 local terms energy: -101.974163 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -32.930 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -289.537077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.537077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537077 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.314 local terms energy: -111.797424 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -143.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.124955 (E_RNA) where: Base-Base interactions energy: -71.675 where: short stacking energy: -42.772 Base-Backbone interact. energy: -1.800 local terms energy: -69.649771 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -119.877843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.877843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.877843 (E_RNA) where: Base-Base interactions energy: -37.724 where: short stacking energy: -37.724 Base-Backbone interact. energy: 2.138 local terms energy: -84.291801 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -393.100024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.100024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.100024 (E_RNA) where: Base-Base interactions energy: -268.652 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.294 local terms energy: -124.153921 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.686 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -401.371212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.371212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.371212 (E_RNA) where: Base-Base interactions energy: -270.467 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.425 local terms energy: -130.479087 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.279 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -385.887015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.887015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.887015 (E_RNA) where: Base-Base interactions energy: -265.796 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.015 local terms energy: -120.075683 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -373.141452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.141452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141452 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.642 local terms energy: -116.669424 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -323.614659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.614659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614659 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -89.453 Base-Backbone interact. energy: 0.355 local terms energy: -104.761256 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -352.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034896 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.040 local terms energy: -99.968178 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -330.788029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.788029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788029 (E_RNA) where: Base-Base interactions energy: -222.153 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.153 local terms energy: -108.481379 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -283.480340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.480340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480340 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.175 local terms energy: -102.780207 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.103 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -122.104194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.104194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.104194 (E_RNA) where: Base-Base interactions energy: -53.788 where: short stacking energy: -33.896 Base-Backbone interact. energy: 0.189 local terms energy: -68.505284 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: 4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -117.483783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.483783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.483783 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -31.171 Base-Backbone interact. energy: 1.266 local terms energy: -63.732834 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -408.690370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.690370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.690370 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.287 local terms energy: -132.286396 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.954 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -397.306258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.306258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306258 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.960 local terms energy: -126.128755 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -387.733074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733074 (E_RNA) where: Base-Base interactions energy: -268.783 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.022 local terms energy: -118.927320 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -30.999 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -368.186945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.186945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186945 (E_RNA) where: Base-Base interactions energy: -247.536 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.006 local terms energy: -120.644892 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -352.151865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.151865 (E_RNA) where: Base-Base interactions energy: -249.919 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.913 local terms energy: -101.319278 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -354.168182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.168182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.168182 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.222 local terms energy: -101.940171 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -29.512 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -303.457399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457399 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.201 local terms energy: -110.304650 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -27.353 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -289.520549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.520549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.520549 (E_RNA) where: Base-Base interactions energy: -185.021 where: short stacking energy: -67.046 Base-Backbone interact. energy: 0.016 local terms energy: -104.515879 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -115.360923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360923 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -36.089 Base-Backbone interact. energy: 0.185 local terms energy: -66.374745 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -106.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948299 (E_RNA) where: Base-Base interactions energy: -34.048 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.246 local terms energy: -72.654669 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -411.797580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.797580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.797580 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.746 local terms energy: -134.510403 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -401.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.758319 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.387 local terms energy: -133.694174 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -400.598974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598974 (E_RNA) where: Base-Base interactions energy: -282.650 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.102 local terms energy: -117.847043 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -370.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359900 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.003 local terms energy: -112.898854 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -366.921006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921006 (E_RNA) where: Base-Base interactions energy: -249.877 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.314 local terms energy: -116.729930 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -35.159 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -338.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.201098 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.176 local terms energy: -106.608825 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -306.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.659475 (E_RNA) where: Base-Base interactions energy: -202.189 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.290 local terms energy: -104.180820 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -280.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.655603 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -86.610 Base-Backbone interact. energy: -0.007 local terms energy: -99.195349 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.950 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -117.025456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.025456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.025456 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.629 local terms energy: -73.936805 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -105.401690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401690 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.661 local terms energy: -65.605167 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: 4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -405.257308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.257308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257308 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.452 local terms energy: -131.759922 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -398.340947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.340947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.340947 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.495 local terms energy: -116.252958 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -379.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955509 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -118.811 Base-Backbone interact. energy: -0.413 local terms energy: -129.072813 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -31.429 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -393.013326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013326 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -107.283 Base-Backbone interact. energy: 0.214 local terms energy: -128.615468 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -375.510835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510835 (E_RNA) where: Base-Base interactions energy: -261.220 where: short stacking energy: -105.211 Base-Backbone interact. energy: -1.341 local terms energy: -112.948899 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -338.135473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.135473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135473 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.362 local terms energy: -110.063678 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -277.514373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.514373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.514373 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.413 local terms energy: -100.664688 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -283.049156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.049156 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.134 local terms energy: -100.690567 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -117.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.496781 (E_RNA) where: Base-Base interactions energy: -41.580 where: short stacking energy: -31.681 Base-Backbone interact. energy: 0.811 local terms energy: -76.727451 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -14.517 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -111.022085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022085 (E_RNA) where: Base-Base interactions energy: -45.841 where: short stacking energy: -37.073 Base-Backbone interact. energy: -0.544 local terms energy: -64.636869 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -13.873 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -414.466072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.466072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.466072 (E_RNA) where: Base-Base interactions energy: -286.125 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.121 local terms energy: -128.220432 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -408.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.237937 (E_RNA) where: Base-Base interactions energy: -276.502 where: short stacking energy: -122.062 Base-Backbone interact. energy: 0.192 local terms energy: -131.927549 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -36.130 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -393.002766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.002766 (E_RNA) where: Base-Base interactions energy: -278.727 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.261 local terms energy: -114.015357 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.681 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -377.886702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886702 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.018 local terms energy: -118.311444 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -370.333682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.333682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.333682 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.250 local terms energy: -115.468256 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -325.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.512809 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -84.859 Base-Backbone interact. energy: 0.385 local terms energy: -107.957275 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -286.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.702801 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.307 local terms energy: -97.846751 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -289.452233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.452233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.452233 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.012 local terms energy: -112.781359 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -135.389530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.389530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.389530 (E_RNA) where: Base-Base interactions energy: -51.887 where: short stacking energy: -50.487 Base-Backbone interact. energy: 0.256 local terms energy: -83.758413 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -148.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.431155 (E_RNA) where: Base-Base interactions energy: -73.375 where: short stacking energy: -34.872 Base-Backbone interact. energy: -0.508 local terms energy: -74.548453 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -413.679113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.679113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679113 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.176 local terms energy: -126.637024 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -37.791 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -404.526934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.526934 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.159 local terms energy: -131.964555 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -375.474650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474650 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.165 local terms energy: -123.034973 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -30.921 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -380.768534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768534 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.164 local terms energy: -113.632971 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -34.606 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -375.493192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.493192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493192 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.816 local terms energy: -120.946936 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -332.992000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.992000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.992000 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.298 local terms energy: -114.282264 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -31.093 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -289.167164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.167164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.167164 (E_RNA) where: Base-Base interactions energy: -181.587 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.099 local terms energy: -107.480578 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -256.291893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.291893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.291893 (E_RNA) where: Base-Base interactions energy: -151.907 where: short stacking energy: -71.297 Base-Backbone interact. energy: -0.262 local terms energy: -104.122575 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -149.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.509842 (E_RNA) where: Base-Base interactions energy: -76.778 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.208 local terms energy: -72.523963 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.110 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -131.785015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.785015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.785015 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.624 local terms energy: -76.341253 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -403.227853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.227853 (E_RNA) where: Base-Base interactions energy: -274.268 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.159 local terms energy: -128.801162 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.050 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -401.570546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.570546 (E_RNA) where: Base-Base interactions energy: -278.157 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.119 local terms energy: -123.294663 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -36.245 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -400.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979649 (E_RNA) where: Base-Base interactions energy: -273.976 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.555 local terms energy: -126.448717 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.348 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -368.032355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.032355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.032355 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.177 local terms energy: -109.812265 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -363.398327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398327 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.454 local terms energy: -114.191935 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -325.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.773188 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.197 local terms energy: -99.094881 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -14.992 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -289.770586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.770586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770586 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.196 local terms energy: -102.942941 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -158.673789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.673789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.673789 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -47.937 Base-Backbone interact. energy: 0.247 local terms energy: -72.585521 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.035 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: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -275.104669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.104669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.104669 (E_RNA) where: Base-Base interactions energy: -175.601 where: short stacking energy: -79.717 Base-Backbone interact. energy: 0.018 local terms energy: -99.522222 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -110.517544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.517544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517544 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.541 local terms energy: -56.541474 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -410.921329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.921329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.921329 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.067 local terms energy: -134.360300 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -396.871229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.871229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.871229 (E_RNA) where: Base-Base interactions energy: -268.264 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.015 local terms energy: -128.592413 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -38.303 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -382.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.481571 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -96.751 Base-Backbone interact. energy: -1.025 local terms energy: -128.864897 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -394.002590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.002590 (E_RNA) where: Base-Base interactions energy: -263.566 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.353 local terms energy: -130.083817 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -37.200 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -373.233902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.233902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.233902 (E_RNA) where: Base-Base interactions energy: -248.643 where: short stacking energy: -109.872 Base-Backbone interact. energy: -2.435 local terms energy: -122.155310 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -334.642277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.642277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.642277 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.953 local terms energy: -102.583710 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -351.221272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.221272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221272 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.555 local terms energy: -115.907675 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -29.557 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -139.795729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.795729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.795729 (E_RNA) where: Base-Base interactions energy: -62.469 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.307 local terms energy: -77.019360 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -7.577 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -265.616014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.616014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.616014 (E_RNA) where: Base-Base interactions energy: -162.626 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.195 local terms energy: -102.795541 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.914 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -106.557601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.557601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.557601 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.149 local terms energy: -79.378347 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -414.752126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.752126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.752126 (E_RNA) where: Base-Base interactions energy: -286.222 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.590 local terms energy: -127.939651 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -398.530503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.530503 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.329 local terms energy: -130.565078 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -377.096573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.096573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096573 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -111.314 Base-Backbone interact. energy: 0.688 local terms energy: -126.171392 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -35.051 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: 355 Temperature: 1.050000 Total energy: -379.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035595 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -98.136 Base-Backbone interact. energy: 0.415 local terms energy: -115.838060 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -379.511394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511394 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.644 local terms energy: -122.786476 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -342.445030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445030 (E_RNA) where: Base-Base interactions energy: -232.242 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.378 local terms energy: -109.824684 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -34.047 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -338.961564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.961564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.961564 (E_RNA) where: Base-Base interactions energy: -234.220 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.146 local terms energy: -104.595499 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.726 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -248.812773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.812773 (E_RNA) where: Base-Base interactions energy: -159.940 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.460 local terms energy: -88.412165 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -14.410 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -129.965268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.965268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.965268 (E_RNA) where: Base-Base interactions energy: -52.648 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.354 local terms energy: -76.962428 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -112.189571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.189571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.189571 (E_RNA) where: Base-Base interactions energy: -40.792 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.161 local terms energy: -71.236368 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -410.888662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.888662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.888662 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.023 local terms energy: -129.054993 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -402.304900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.304900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.304900 (E_RNA) where: Base-Base interactions energy: -279.907 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.080 local terms energy: -122.317453 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -30.538 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -391.752775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.752775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.752775 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.428 local terms energy: -132.041858 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -34.760 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -378.165475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.165475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.165475 (E_RNA) where: Base-Base interactions energy: -251.934 where: short stacking energy: -116.665 Base-Backbone interact. energy: 0.307 local terms energy: -126.538614 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -38.136 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -366.505613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.505613 (E_RNA) where: Base-Base interactions energy: -264.029 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.597 local terms energy: -101.880123 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -326.877159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.877159 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.459 local terms energy: -107.845421 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -318.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.334478 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -91.870 Base-Backbone interact. energy: -1.177 local terms energy: -109.499853 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -278.189006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.189006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.189006 (E_RNA) where: Base-Base interactions energy: -180.598 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.056 local terms energy: -97.535077 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -16.701 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -123.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.399173 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.362 local terms energy: -81.371931 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -116.477900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.477900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.477900 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.021 local terms energy: -81.247076 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.957 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -398.114733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.114733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.114733 (E_RNA) where: Base-Base interactions energy: -272.574 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.358 local terms energy: -125.183214 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -393.033303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.033303 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.926 local terms energy: -134.499081 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -375.067927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.067927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.067927 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -106.794 Base-Backbone interact. energy: -0.043 local terms energy: -109.610355 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -382.299328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.299328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299328 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -105.357 Base-Backbone interact. energy: 1.789 local terms energy: -123.662849 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -366.650347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.650347 (E_RNA) where: Base-Base interactions energy: -252.648 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.290 local terms energy: -113.713130 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -337.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.904388 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -102.626 Base-Backbone interact. energy: 0.383 local terms energy: -93.992356 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -313.821909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.821909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.821909 (E_RNA) where: Base-Base interactions energy: -211.054 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.157 local terms energy: -102.610823 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -26.415 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -261.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539786 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.284 local terms energy: -80.573452 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -119.798026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.798026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.798026 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.297 local terms energy: -77.248494 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -124.049210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.049210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.049210 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -30.618 Base-Backbone interact. energy: 0.909 local terms energy: -79.160141 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -403.408952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.408952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.408952 (E_RNA) where: Base-Base interactions energy: -278.576 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.986 local terms energy: -123.846618 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -33.706 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -380.427495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.427495 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -109.033 Base-Backbone interact. energy: -0.747 local terms energy: -121.769022 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -31.158 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -373.298403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.298403 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.046 local terms energy: -118.327781 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -34.375 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -374.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.677921 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -116.632 Base-Backbone interact. energy: 1.900 local terms energy: -119.269503 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -357.274557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.274557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274557 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -95.890 Base-Backbone interact. energy: 0.507 local terms energy: -110.131629 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -343.511495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511495 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.349 local terms energy: -104.142281 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -283.693113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.693113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.693113 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -76.270 Base-Backbone interact. energy: -1.369 local terms energy: -103.046181 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -292.939495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.939495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939495 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.729 local terms energy: -103.804564 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -118.292813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.292813 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.764 local terms energy: -75.271482 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -116.887858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.887858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.887858 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.024 local terms energy: -78.737473 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -410.572759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.572759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.572759 (E_RNA) where: Base-Base interactions energy: -279.439 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.471 local terms energy: -130.662925 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -401.827673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.827673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.827673 (E_RNA) where: Base-Base interactions energy: -268.374 where: short stacking energy: -110.152 Base-Backbone interact. energy: 0.466 local terms energy: -133.920531 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.026 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -367.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826030 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -103.357 Base-Backbone interact. energy: 0.569 local terms energy: -120.080735 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -373.460888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.460888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460888 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.698 local terms energy: -126.618755 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -36.371 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -338.177622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.177622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.177622 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.044 local terms energy: -115.304303 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -25.540 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -331.351461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.351461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.351461 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -92.111 Base-Backbone interact. energy: 0.463 local terms energy: -95.917608 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -17.032 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -307.047389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.047389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.047389 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.237 local terms energy: -97.402577 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.596 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -275.024638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.024638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.024638 (E_RNA) where: Base-Base interactions energy: -182.354 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.778 local terms energy: -91.892832 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -117.116952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.116952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.116952 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.114 local terms energy: -80.282167 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -127.241835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.241835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.241835 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.136 local terms energy: -73.938883 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -405.823864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.823864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.823864 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.053 local terms energy: -123.242920 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -407.979781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.979781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.979781 (E_RNA) where: Base-Base interactions energy: -281.385 where: short stacking energy: -109.664 Base-Backbone interact. energy: -1.111 local terms energy: -125.483416 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -378.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915023 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.123 local terms energy: -119.764240 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -380.733594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733594 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.014 local terms energy: -114.675089 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -350.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823225 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -95.785 Base-Backbone interact. energy: 0.734 local terms energy: -124.444743 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -30.860 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -335.294894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.294894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294894 (E_RNA) where: Base-Base interactions energy: -224.973 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.063 local terms energy: -110.258296 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -28.304 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -317.382437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382437 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -83.240 Base-Backbone interact. energy: 0.626 local terms energy: -103.995191 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -279.831600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.831600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.831600 (E_RNA) where: Base-Base interactions energy: -182.406 where: short stacking energy: -75.911 Base-Backbone interact. energy: 1.216 local terms energy: -98.641506 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -120.665197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.665197 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.296 local terms energy: -86.709317 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -127.424759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.424759 (E_RNA) where: Base-Base interactions energy: -46.481 where: short stacking energy: -32.426 Base-Backbone interact. energy: -0.310 local terms energy: -80.634305 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -419.430735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.430735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.430735 (E_RNA) where: Base-Base interactions energy: -288.519 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.036 local terms energy: -130.875587 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.710 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -396.573754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.573754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.573754 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.739 local terms energy: -125.125338 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -381.256146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256146 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.262 local terms energy: -123.601212 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -351.053555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.053555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053555 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.517 local terms energy: -104.058227 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.450 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -330.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.149775 (E_RNA) where: Base-Base interactions energy: -218.152 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.103 local terms energy: -111.894012 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -30.201 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -335.351935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.351935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.351935 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.013 local terms energy: -103.673902 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.227 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -345.155205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.155205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.155205 (E_RNA) where: Base-Base interactions energy: -238.839 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.012 local terms energy: -106.304073 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -303.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.110956 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.269 local terms energy: -109.074671 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -127.989144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.989144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.989144 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -34.671 Base-Backbone interact. energy: -1.845 local terms energy: -74.570542 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -118.945432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.945432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.945432 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.660 local terms energy: -64.108836 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -407.357479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.357479 (E_RNA) where: Base-Base interactions energy: -276.758 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.098 local terms energy: -130.501747 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -400.032417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.032417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.032417 (E_RNA) where: Base-Base interactions energy: -275.707 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.111 local terms energy: -124.214379 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -33.021 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -391.431409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.431409 (E_RNA) where: Base-Base interactions energy: -271.951 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.049 local terms energy: -119.431166 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -35.751 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -350.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.350992 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.247 local terms energy: -115.068971 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -322.981773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.981773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981773 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.221 local terms energy: -92.255557 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -20.560 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -319.683116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.683116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.683116 (E_RNA) where: Base-Base interactions energy: -221.323 where: short stacking energy: -94.281 Base-Backbone interact. energy: -0.455 local terms energy: -97.905071 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -339.996797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.996797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.996797 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.332 local terms energy: -97.341176 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -25.206 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -280.023525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.023525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.023525 (E_RNA) where: Base-Base interactions energy: -171.032 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.115 local terms energy: -108.876667 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -114.256960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.256960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.256960 (E_RNA) where: Base-Base interactions energy: -39.991 where: short stacking energy: -32.834 Base-Backbone interact. energy: 1.956 local terms energy: -76.221989 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -111.174864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.174864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.174864 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.857 local terms energy: -70.360081 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.175 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -402.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.913763 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.067 local terms energy: -130.402163 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -400.977575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.977575 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.639 local terms energy: -133.452818 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -394.294134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.294134 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.066 local terms energy: -118.612519 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.485 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -342.025038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.025038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.025038 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.514 local terms energy: -111.609141 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -28.589 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -363.751725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.751725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.751725 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.111 local terms energy: -117.282922 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -345.610157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.610157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.610157 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.043 local terms energy: -112.397665 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -303.906900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.906900 (E_RNA) where: Base-Base interactions energy: -200.221 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.150 local terms energy: -103.536000 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -25.930 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -285.226071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.226071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.226071 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.280 local terms energy: -96.992073 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -138.547666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.547666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.547666 (E_RNA) where: Base-Base interactions energy: -69.255 where: short stacking energy: -54.857 Base-Backbone interact. energy: -1.029 local terms energy: -68.263746 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -120.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.387100 (E_RNA) where: Base-Base interactions energy: -53.604 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.583 local terms energy: -66.200187 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -9.956 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.180303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.180303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.180303 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.070 local terms energy: -125.258641 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -32.462 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -396.278243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278243 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.025 local terms energy: -126.465210 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -387.467500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.467500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.467500 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.525 local terms energy: -124.030259 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -340.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858999 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.191 local terms energy: -109.813279 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -25.608 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -351.467673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.467673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.467673 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.019 local terms energy: -107.765127 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -346.259631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259631 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -106.209 Base-Backbone interact. energy: 0.586 local terms energy: -105.079483 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -279.650683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.650683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.650683 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.232 local terms energy: -98.114776 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -296.807841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807841 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.206 local terms energy: -102.482928 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.079 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -124.234567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.234567 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -32.810 Base-Backbone interact. energy: -1.507 local terms energy: -80.207925 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.388 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -113.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939358 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -41.041 Base-Backbone interact. energy: 1.063 local terms energy: -61.809282 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -411.038107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.038107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.038107 (E_RNA) where: Base-Base interactions energy: -278.110 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.223 local terms energy: -132.704505 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -400.076883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.076883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.076883 (E_RNA) where: Base-Base interactions energy: -275.683 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.164 local terms energy: -124.230648 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -396.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934604 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.164 local terms energy: -126.975378 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -386.144636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.144636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.144636 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.009 local terms energy: -124.478376 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -353.087799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.087799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.087799 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -98.506 Base-Backbone interact. energy: 0.996 local terms energy: -115.368582 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -337.612298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.612298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612298 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -95.762 Base-Backbone interact. energy: -0.381 local terms energy: -100.029035 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -286.513577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.513577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.513577 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.328 local terms energy: -108.897590 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -272.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.266253 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.363 local terms energy: -99.871247 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -133.140401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.140401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.140401 (E_RNA) where: Base-Base interactions energy: -60.540 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.438 local terms energy: -72.162531 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 0.719 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -116.354122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.354122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.354122 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.615 local terms energy: -76.577954 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -404.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.528037 (E_RNA) where: Base-Base interactions energy: -280.023 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.382 local terms energy: -124.123201 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -37.787 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -401.315085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315085 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.093 local terms energy: -136.425723 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.349 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -383.877462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877462 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.046 local terms energy: -119.360892 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -388.732490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732490 (E_RNA) where: Base-Base interactions energy: -275.018 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.688 local terms energy: -113.026276 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -347.631950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.631950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.631950 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -101.952 Base-Backbone interact. energy: -0.644 local terms energy: -113.808883 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -33.668 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -333.629747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.629747 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.245 local terms energy: -103.489125 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -304.972276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.972276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.972276 (E_RNA) where: Base-Base interactions energy: -196.309 where: short stacking energy: -79.626 Base-Backbone interact. energy: -1.671 local terms energy: -106.992386 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -297.113754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.113754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.113754 (E_RNA) where: Base-Base interactions energy: -189.291 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.092 local terms energy: -107.731104 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -120.049138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.049138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.049138 (E_RNA) where: Base-Base interactions energy: -31.729 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.577 local terms energy: -87.743176 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -124.633644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.633644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.633644 (E_RNA) where: Base-Base interactions energy: -39.679 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.327 local terms energy: -84.628346 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -407.756202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.756202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.756202 (E_RNA) where: Base-Base interactions energy: -277.986 where: short stacking energy: -117.107 Base-Backbone interact. energy: 0.451 local terms energy: -130.220709 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -39.099 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -406.380453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.380453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380453 (E_RNA) where: Base-Base interactions energy: -282.617 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.355 local terms energy: -123.408572 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -390.462243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.462243 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.106 local terms energy: -126.724779 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -33.956 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: 367 Temperature: 1.050000 Total energy: -368.675188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.675188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675188 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.116 local terms energy: -127.680123 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -369.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.854668 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.264 local terms energy: -114.413782 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -328.107150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.107150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.107150 (E_RNA) where: Base-Base interactions energy: -217.111 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.113 local terms energy: -110.883375 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.194 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -323.297439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.297439 (E_RNA) where: Base-Base interactions energy: -227.405 where: short stacking energy: -93.222 Base-Backbone interact. energy: 2.001 local terms energy: -97.893741 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -287.386648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.386648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.386648 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -81.934 Base-Backbone interact. energy: -0.365 local terms energy: -98.182723 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -142.720453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.720453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.720453 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.185 local terms energy: -76.103088 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -127.020922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.020922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.020922 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -44.721 Base-Backbone interact. energy: 0.899 local terms energy: -79.244912 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -8.525 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -411.867141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.867141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.867141 (E_RNA) where: Base-Base interactions energy: -283.231 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.131 local terms energy: -128.505136 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -38.553 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -402.993622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.993622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.993622 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.059 local terms energy: -130.335895 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -408.417007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.417007 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.027 local terms energy: -126.637429 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -363.431799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.431799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.431799 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.688 local terms energy: -123.365833 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -355.938383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938383 (E_RNA) where: Base-Base interactions energy: -244.450 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.015 local terms energy: -111.473750 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -32.766 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -344.637777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637777 (E_RNA) where: Base-Base interactions energy: -240.424 where: short stacking energy: -104.343 Base-Backbone interact. energy: 1.054 local terms energy: -105.268519 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -337.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419199 (E_RNA) where: Base-Base interactions energy: -223.601 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.389 local terms energy: -113.429388 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -290.310636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.310636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.310636 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.367 local terms energy: -110.621711 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -24.427 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -116.677966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677966 (E_RNA) where: Base-Base interactions energy: -38.310 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.292 local terms energy: -78.075941 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -102.191911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.191911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.191911 (E_RNA) where: Base-Base interactions energy: -23.780 where: short stacking energy: -21.149 Base-Backbone interact. energy: -0.839 local terms energy: -77.572188 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: 2.075 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -391.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749658 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.196 local terms energy: -129.275311 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -398.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576004 (E_RNA) where: Base-Base interactions energy: -276.391 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.178 local terms energy: -122.006629 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -390.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.916007 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.226 local terms energy: -122.544714 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.243 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -367.566937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.566937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566937 (E_RNA) where: Base-Base interactions energy: -247.739 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.002 local terms energy: -119.826263 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -38.251 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: 369 Temperature: 1.100000 Total energy: -363.306640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.306640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.306640 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -111.622 Base-Backbone interact. energy: 0.119 local terms energy: -110.042907 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.229 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -340.372731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.372731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.372731 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.102 local terms energy: -107.544153 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -341.696113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.696113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.696113 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.849 local terms energy: -112.095992 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -290.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045893 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -83.005 Base-Backbone interact. energy: 0.322 local terms energy: -98.197206 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -26.093 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -116.887759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.887759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.887759 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -42.409 Base-Backbone interact. energy: 2.267 local terms energy: -76.628111 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -106.569021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.569021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.569021 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.263 local terms energy: -72.926857 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -19.820 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -396.945273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.945273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945273 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -109.513 Base-Backbone interact. energy: -1.095 local terms energy: -126.024673 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -390.242926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.242926 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.078 local terms energy: -133.585396 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.646 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -387.283461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.283461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.283461 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.541 local terms energy: -127.214467 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -391.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216585 (E_RNA) where: Base-Base interactions energy: -268.851 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.169 local terms energy: -122.196838 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -38.269 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -366.143507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.143507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.143507 (E_RNA) where: Base-Base interactions energy: -256.059 where: short stacking energy: -101.366 Base-Backbone interact. energy: 1.215 local terms energy: -111.298918 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -342.176918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.176918 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.160 local terms energy: -103.446991 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -23.546 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -329.830623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.830623 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -86.276 Base-Backbone interact. energy: 0.008 local terms energy: -105.417712 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -310.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.605298 (E_RNA) where: Base-Base interactions energy: -195.234 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.088 local terms energy: -115.282712 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -109.450561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.450561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.450561 (E_RNA) where: Base-Base interactions energy: -30.983 where: short stacking energy: -22.308 Base-Backbone interact. energy: -1.307 local terms energy: -77.160244 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -9.896 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -127.610609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.610609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.610609 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.213 local terms energy: -85.105918 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -412.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434206 (E_RNA) where: Base-Base interactions energy: -286.370 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.172 local terms energy: -125.891820 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -396.661109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.661109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661109 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.014 local terms energy: -127.799841 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -400.853756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853756 (E_RNA) where: Base-Base interactions energy: -268.886 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.001 local terms energy: -131.966912 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.617 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: 371 Temperature: 1.050000 Total energy: -365.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120026 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.966 local terms energy: -114.157684 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -385.608069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.608069 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.175 local terms energy: -119.741919 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -343.667453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.667453 (E_RNA) where: Base-Base interactions energy: -236.034 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.041 local terms energy: -107.592193 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -321.704034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.704034 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -87.406 Base-Backbone interact. energy: 0.602 local terms energy: -102.883360 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.378 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -281.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998293 (E_RNA) where: Base-Base interactions energy: -180.916 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.059 local terms energy: -101.022762 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -121.401742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.401742 (E_RNA) where: Base-Base interactions energy: -42.465 where: short stacking energy: -39.793 Base-Backbone interact. energy: 1.084 local terms energy: -80.020590 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -107.206638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.206638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206638 (E_RNA) where: Base-Base interactions energy: -38.007 where: short stacking energy: -33.965 Base-Backbone interact. energy: 0.197 local terms energy: -69.396940 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -395.895411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.895411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.895411 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.196 local terms energy: -133.053860 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -395.073840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.073840 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.006 local terms energy: -128.456767 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -37.347 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -377.283757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.283757 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -100.431 Base-Backbone interact. energy: 0.245 local terms energy: -124.099352 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -368.797113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.797113 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.016 local terms energy: -125.047850 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -339.603915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.603915 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -98.192 Base-Backbone interact. energy: -0.364 local terms energy: -110.789115 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -354.272423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.272423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272423 (E_RNA) where: Base-Base interactions energy: -242.541 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.088 local terms energy: -111.643985 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -333.213936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.213936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.213936 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -89.294 Base-Backbone interact. energy: 0.427 local terms energy: -103.569474 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -24.235 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -304.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.012043 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.009 local terms energy: -111.024783 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -117.509861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.509861 (E_RNA) where: Base-Base interactions energy: -45.244 where: short stacking energy: -44.159 Base-Backbone interact. energy: -1.102 local terms energy: -71.164059 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.055045 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.842 local terms energy: -71.949345 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.055 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -408.871570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.871570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871570 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.304 local terms energy: -137.759794 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -397.603662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603662 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.092 local terms energy: -124.193720 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.670 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -398.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.028627 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.009 local terms energy: -120.610753 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -370.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567346 (E_RNA) where: Base-Base interactions energy: -244.244 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.024 local terms energy: -126.299127 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -35.958 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -365.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858460 (E_RNA) where: Base-Base interactions energy: -244.668 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.352 local terms energy: -120.838623 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -28.751 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -353.774649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.774649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.774649 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.144 local terms energy: -120.443855 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -322.365604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.365604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.365604 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -88.451 Base-Backbone interact. energy: 0.610 local terms energy: -104.045866 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -287.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.715150 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.582 local terms energy: -95.316086 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -129.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.694768 (E_RNA) where: Base-Base interactions energy: -52.593 where: short stacking energy: -39.504 Base-Backbone interact. energy: -0.282 local terms energy: -76.819367 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -3.569 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -117.778770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778770 (E_RNA) where: Base-Base interactions energy: -40.594 where: short stacking energy: -36.986 Base-Backbone interact. energy: 0.772 local terms energy: -77.957198 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -400.420869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.420869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420869 (E_RNA) where: Base-Base interactions energy: -271.630 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.349 local terms energy: -128.442032 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -404.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096693 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.008 local terms energy: -127.079622 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -398.644137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.644137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644137 (E_RNA) where: Base-Base interactions energy: -279.136 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.004 local terms energy: -119.504179 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -381.373060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373060 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.036 local terms energy: -128.221459 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -343.505024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505024 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -101.194 Base-Backbone interact. energy: -0.078 local terms energy: -102.807157 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -338.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.548210 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.007 local terms energy: -116.852397 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -295.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.547237 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.016 local terms energy: -102.847041 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -306.180907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.180907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180907 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.005 local terms energy: -102.686528 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -125.250751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.250751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.250751 (E_RNA) where: Base-Base interactions energy: -39.049 where: short stacking energy: -39.049 Base-Backbone interact. energy: -0.309 local terms energy: -85.893032 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -122.955914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.955914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.955914 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.540 local terms energy: -77.702873 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -0.268 tors. eta vs tors. theta energy: -6.405 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -407.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.205305 (E_RNA) where: Base-Base interactions energy: -278.485 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.005 local terms energy: -128.715706 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -396.508957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508957 (E_RNA) where: Base-Base interactions energy: -271.461 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.015 local terms energy: -125.033057 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -393.807918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.807918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.807918 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.996 local terms energy: -123.923014 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -371.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.841835 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.644 local terms energy: -124.905695 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -28.946 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -350.498971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.498971 (E_RNA) where: Base-Base interactions energy: -242.754 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.796 local terms energy: -106.948798 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -333.857724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.857724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.857724 (E_RNA) where: Base-Base interactions energy: -227.287 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.320 local terms energy: -106.250416 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.219 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -340.639557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.639557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.639557 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.824 local terms energy: -116.818223 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -28.080 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -256.413979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.413979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.413979 (E_RNA) where: Base-Base interactions energy: -175.208 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.038 local terms energy: -81.167603 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -119.624765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.624765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.624765 (E_RNA) where: Base-Base interactions energy: -39.257 where: short stacking energy: -30.323 Base-Backbone interact. energy: 1.344 local terms energy: -81.712563 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -0.149 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -107.256026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.256026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.256026 (E_RNA) where: Base-Base interactions energy: -29.079 where: short stacking energy: -26.315 Base-Backbone interact. energy: 0.464 local terms energy: -78.640881 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -401.095741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.095741 (E_RNA) where: Base-Base interactions energy: -276.701 where: short stacking energy: -119.501 Base-Backbone interact. energy: -0.255 local terms energy: -124.139631 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -393.166768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.166768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.166768 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -120.202 Base-Backbone interact. energy: 0.810 local terms energy: -121.260565 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -390.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372333 (E_RNA) where: Base-Base interactions energy: -267.976 where: short stacking energy: -108.796 Base-Backbone interact. energy: -0.074 local terms energy: -122.321978 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -33.607 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: 376 Temperature: 1.050000 Total energy: -351.345625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.345625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345625 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.125 local terms energy: -111.255683 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -30.621 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: 376 Temperature: 1.100000 Total energy: -347.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.983541 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -98.072 Base-Backbone interact. energy: 1.678 local terms energy: -117.243596 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -30.728 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -325.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631868 (E_RNA) where: Base-Base interactions energy: -209.374 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.484 local terms energy: -115.774533 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -309.634792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.634792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.634792 (E_RNA) where: Base-Base interactions energy: -205.587 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.423 local terms energy: -103.624793 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.080 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -249.313339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313339 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.367 local terms energy: -97.473226 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -137.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.156316 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -36.204 Base-Backbone interact. energy: -0.274 local terms energy: -67.937714 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -105.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526552 (E_RNA) where: Base-Base interactions energy: -32.959 where: short stacking energy: -33.082 Base-Backbone interact. energy: 1.016 local terms energy: -73.584007 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -409.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.958005 (E_RNA) where: Base-Base interactions energy: -272.411 where: short stacking energy: -121.986 Base-Backbone interact. energy: 0.029 local terms energy: -137.575451 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -403.066040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066040 (E_RNA) where: Base-Base interactions energy: -280.752 where: short stacking energy: -126.095 Base-Backbone interact. energy: 0.358 local terms energy: -122.672841 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -397.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471590 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -109.477 Base-Backbone interact. energy: 0.805 local terms energy: -125.194406 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -362.533381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533381 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -94.386 Base-Backbone interact. energy: -0.547 local terms energy: -122.811033 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -359.176853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176853 (E_RNA) where: Base-Base interactions energy: -251.153 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.252 local terms energy: -107.771623 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -27.191 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -322.700898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.700898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.700898 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.205 local terms energy: -119.416778 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.145 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -325.941476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.941476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.941476 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.322 local terms energy: -107.158435 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -225.274974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274974 (E_RNA) where: Base-Base interactions energy: -137.117 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.516 local terms energy: -87.642364 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.709 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -112.616235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.616235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.616235 (E_RNA) where: Base-Base interactions energy: -60.670 where: short stacking energy: -33.960 Base-Backbone interact. energy: 1.001 local terms energy: -52.947339 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -104.331861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.331861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.331861 (E_RNA) where: Base-Base interactions energy: -23.996 where: short stacking energy: -23.723 Base-Backbone interact. energy: -0.314 local terms energy: -80.022613 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -403.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823003 (E_RNA) where: Base-Base interactions energy: -273.605 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.329 local terms energy: -129.889697 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.131 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -396.051467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.051467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.051467 (E_RNA) where: Base-Base interactions energy: -277.016 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.583 local terms energy: -118.452125 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.416 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -399.699597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.699597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.699597 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.333 local terms energy: -122.205425 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.690 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -340.349174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.349174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.349174 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.377 local terms energy: -108.510181 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -363.393015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.393015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.393015 (E_RNA) where: Base-Base interactions energy: -249.261 where: short stacking energy: -106.920 Base-Backbone interact. energy: -0.820 local terms energy: -113.311817 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -30.876 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: 378 Temperature: 1.150000 Total energy: -321.143424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.143424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.143424 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.154 local terms energy: -110.617758 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -291.553480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.553480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.553480 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.222 local terms energy: -97.486883 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -204.108530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.108530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.108530 (E_RNA) where: Base-Base interactions energy: -121.075 where: short stacking energy: -67.468 Base-Backbone interact. energy: 0.252 local terms energy: -83.285666 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -111.579242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579242 (E_RNA) where: Base-Base interactions energy: -45.676 where: short stacking energy: -38.972 Base-Backbone interact. energy: 0.403 local terms energy: -66.306407 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -10.129 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -118.559100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.559100 (E_RNA) where: Base-Base interactions energy: -43.429 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.452 local terms energy: -74.678314 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -4.275 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -407.550565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550565 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.800 local terms energy: -116.328532 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -31.906 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -388.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.100959 (E_RNA) where: Base-Base interactions energy: -277.411 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.296 local terms energy: -110.393869 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.645 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: 379 Temperature: 1.000000 Total energy: -392.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.677169 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.154 local terms energy: -131.763413 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -373.301005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.301005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.301005 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -106.589 Base-Backbone interact. energy: 1.258 local terms energy: -114.052596 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -362.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.314348 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.066 local terms energy: -119.476939 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -310.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.900208 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -88.784 Base-Backbone interact. energy: 0.703 local terms energy: -98.483471 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -296.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.558429 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.369 local terms energy: -104.041873 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -138.761903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.761903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.761903 (E_RNA) where: Base-Base interactions energy: -58.022 where: short stacking energy: -44.825 Base-Backbone interact. energy: -0.331 local terms energy: -80.408761 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.807 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -190.221798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.221798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.221798 (E_RNA) where: Base-Base interactions energy: -111.560 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.255 local terms energy: -78.406861 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -9.117 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -127.997491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.997491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.997491 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -43.310 Base-Backbone interact. energy: -0.660 local terms energy: -79.089007 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -397.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.826852 (E_RNA) where: Base-Base interactions energy: -277.923 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.157 local terms energy: -119.747332 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -410.391225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.391225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391225 (E_RNA) where: Base-Base interactions energy: -280.847 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.313 local terms energy: -129.231115 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -390.766390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.766390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.766390 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.126 local terms energy: -120.848205 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -363.965439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.965439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.965439 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.108 local terms energy: -110.827500 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -361.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167456 (E_RNA) where: Base-Base interactions energy: -247.488 where: short stacking energy: -115.978 Base-Backbone interact. energy: -1.061 local terms energy: -112.618539 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -296.298668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.298668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.298668 (E_RNA) where: Base-Base interactions energy: -202.019 where: short stacking energy: -76.402 Base-Backbone interact. energy: 2.582 local terms energy: -96.861351 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -296.992882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.992882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.992882 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.586 local terms energy: -104.067946 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -148.256006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.256006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.256006 (E_RNA) where: Base-Base interactions energy: -67.243 where: short stacking energy: -43.624 Base-Backbone interact. energy: 0.287 local terms energy: -81.300199 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -121.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.272113 (E_RNA) where: Base-Base interactions energy: -46.139 where: short stacking energy: -39.999 Base-Backbone interact. energy: 0.086 local terms energy: -75.219330 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -115.274204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.274204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.274204 (E_RNA) where: Base-Base interactions energy: -35.703 where: short stacking energy: -22.487 Base-Backbone interact. energy: 0.752 local terms energy: -80.322411 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -12.608 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -394.876110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876110 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.091 local terms energy: -128.641564 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -396.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.365398 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.007 local terms energy: -122.103355 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -35.091 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -389.909183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.909183 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.134 local terms energy: -128.867231 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.270 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -359.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.194816 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.266 local terms energy: -105.499360 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -350.811426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.811426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.811426 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.111 local terms energy: -105.773523 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.106 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: 381 Temperature: 1.150000 Total energy: -308.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.777624 (E_RNA) where: Base-Base interactions energy: -201.093 where: short stacking energy: -75.562 Base-Backbone interact. energy: -1.172 local terms energy: -106.512022 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -19.250 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -297.815478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815478 (E_RNA) where: Base-Base interactions energy: -184.973 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.041 local terms energy: -112.801792 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -131.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.425158 (E_RNA) where: Base-Base interactions energy: -56.268 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.776 local terms energy: -74.381324 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -130.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.341895 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -35.311 Base-Backbone interact. energy: -0.931 local terms energy: -81.961891 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -123.977012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.977012 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.244 local terms energy: -74.824010 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -407.079567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.079567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.079567 (E_RNA) where: Base-Base interactions energy: -273.522 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.098 local terms energy: -133.458961 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -389.937888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.937888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937888 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.119 local terms energy: -122.200715 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -31.453 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -391.313054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313054 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.348 local terms energy: -126.524873 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.557 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -351.447938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.447938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.447938 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.973 local terms energy: -117.553435 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -361.685944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.685944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685944 (E_RNA) where: Base-Base interactions energy: -241.699 where: short stacking energy: -107.069 Base-Backbone interact. energy: -0.017 local terms energy: -119.970743 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -331.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472066 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -91.762 Base-Backbone interact. energy: -1.121 local terms energy: -101.464930 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -21.459 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -281.168735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.168735 (E_RNA) where: Base-Base interactions energy: -178.436 where: short stacking energy: -70.149 Base-Backbone interact. energy: 1.119 local terms energy: -103.852171 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -123.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.312990 (E_RNA) where: Base-Base interactions energy: -41.244 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.335 local terms energy: -81.734340 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -130.178922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.178922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.178922 (E_RNA) where: Base-Base interactions energy: -57.949 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.318 local terms energy: -71.911959 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -126.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443723 (E_RNA) where: Base-Base interactions energy: -61.896 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.784 local terms energy: -63.763776 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -407.669367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.669367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.669367 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -116.719 Base-Backbone interact. energy: -0.099 local terms energy: -120.166739 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -33.794 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -385.034731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.034731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.034731 (E_RNA) where: Base-Base interactions energy: -265.000 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.751 local terms energy: -119.283358 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -33.046 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: 383 Temperature: 1.000000 Total energy: -380.655987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655987 (E_RNA) where: Base-Base interactions energy: -268.808 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.007 local terms energy: -111.840600 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -34.509 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: 383 Temperature: 1.050000 Total energy: -347.578146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578146 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -93.182 Base-Backbone interact. energy: -1.235 local terms energy: -111.849108 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -23.630 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -353.552753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.552753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.552753 (E_RNA) where: Base-Base interactions energy: -230.738 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.003 local terms energy: -122.811734 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -34.379 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -282.311116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311116 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -68.928 Base-Backbone interact. energy: -1.614 local terms energy: -105.418257 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -336.156335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.156335 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -87.693 Base-Backbone interact. energy: -1.733 local terms energy: -113.224279 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -142.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.453100 (E_RNA) where: Base-Base interactions energy: -73.458 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.549 local terms energy: -68.446169 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -127.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.778359 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -44.285 Base-Backbone interact. energy: 1.380 local terms energy: -68.437542 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -101.749640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.749640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.749640 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -27.687 Base-Backbone interact. energy: 0.732 local terms energy: -58.952545 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -1.118 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -404.283499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.283499 (E_RNA) where: Base-Base interactions energy: -275.301 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.137 local terms energy: -128.845217 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.608 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -384.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.555186 (E_RNA) where: Base-Base interactions energy: -270.365 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.878 local terms energy: -113.312579 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -376.369813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369813 (E_RNA) where: Base-Base interactions energy: -254.940 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.483 local terms energy: -120.946690 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -382.036679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.036679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.036679 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -118.503 Base-Backbone interact. energy: -1.729 local terms energy: -124.321526 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.975 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -362.831125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.831125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.831125 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -104.502 Base-Backbone interact. energy: 0.771 local terms energy: -113.891178 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -284.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.235459 (E_RNA) where: Base-Base interactions energy: -183.485 where: short stacking energy: -87.587 Base-Backbone interact. energy: 0.542 local terms energy: -101.292965 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -335.346626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.346626 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.352 local terms energy: -113.014727 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -148.874786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.874786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.874786 (E_RNA) where: Base-Base interactions energy: -68.388 where: short stacking energy: -48.034 Base-Backbone interact. energy: -0.620 local terms energy: -79.867325 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -122.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901196 (E_RNA) where: Base-Base interactions energy: -50.622 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.173 local terms energy: -72.106231 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -118.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.913136 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.134 local terms energy: -73.930236 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -410.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.143403 (E_RNA) where: Base-Base interactions energy: -279.594 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.284 local terms energy: -130.264712 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -378.132875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132875 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.485 local terms energy: -112.047909 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -384.525762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.525762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.525762 (E_RNA) where: Base-Base interactions energy: -261.149 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.627 local terms energy: -122.749201 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -375.111920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.111920 (E_RNA) where: Base-Base interactions energy: -265.284 where: short stacking energy: -109.223 Base-Backbone interact. energy: -0.069 local terms energy: -109.759189 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -362.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.415991 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.396 local terms energy: -108.990843 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.253 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -336.032487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032487 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -100.886 Base-Backbone interact. energy: 0.041 local terms energy: -113.362593 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -294.017852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.017852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.017852 (E_RNA) where: Base-Base interactions energy: -183.869 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.644 local terms energy: -109.505551 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -18.105 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -123.583874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.583874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.583874 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -27.911 Base-Backbone interact. energy: 0.062 local terms energy: -95.735418 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -119.556339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.556339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.556339 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -21.845 Base-Backbone interact. energy: -0.911 local terms energy: -79.738012 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -7.245 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -123.244664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.244664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.244664 (E_RNA) where: Base-Base interactions energy: -46.205 where: short stacking energy: -29.823 Base-Backbone interact. energy: 2.123 local terms energy: -79.162722 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -401.534796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.534796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.534796 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.561 local terms energy: -131.141643 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -39.146 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -388.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.473864 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -110.764 Base-Backbone interact. energy: 0.184 local terms energy: -123.916476 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -391.361684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.361684 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.258 local terms energy: -126.779754 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -382.932024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932024 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.235 local terms energy: -121.226501 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -336.035849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.035849 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.250 local terms energy: -113.048398 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.710 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -358.192354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.192354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192354 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.140 local terms energy: -108.003533 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -279.867364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867364 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -74.519 Base-Backbone interact. energy: 1.183 local terms energy: -101.158338 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -128.437434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437434 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.179 local terms energy: -84.116993 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -12.971 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.290895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.290895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.290895 (E_RNA) where: Base-Base interactions energy: -39.015 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.067 local terms energy: -90.208677 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -114.383790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.383790 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -36.303 Base-Backbone interact. energy: 0.005 local terms energy: -74.438958 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: 5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -402.836873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.836873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.836873 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.369 local terms energy: -133.017728 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -384.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914641 (E_RNA) where: Base-Base interactions energy: -273.051 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.133 local terms energy: -111.730748 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -385.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.275956 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.012 local terms energy: -129.827690 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -369.070083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.070083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.070083 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.409 local terms energy: -109.872504 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -30.471 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -333.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907123 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -96.809 Base-Backbone interact. energy: 0.155 local terms energy: -106.826534 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -33.459 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -349.310314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.310314 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.225 local terms energy: -119.197722 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -278.584249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.584249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.584249 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -86.227 Base-Backbone interact. energy: -0.395 local terms energy: -99.109918 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -129.153953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.153953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.153953 (E_RNA) where: Base-Base interactions energy: -54.339 where: short stacking energy: -29.653 Base-Backbone interact. energy: 0.832 local terms energy: -75.647044 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.281 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -115.677494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.677494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.677494 (E_RNA) where: Base-Base interactions energy: -38.623 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.331 local terms energy: -76.723127 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -117.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.484271 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.956 local terms energy: -69.240786 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -10.298 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -398.655639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.655639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655639 (E_RNA) where: Base-Base interactions energy: -273.862 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.040 local terms energy: -124.753167 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -408.562624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.562624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.562624 (E_RNA) where: Base-Base interactions energy: -279.285 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.016 local terms energy: -129.261758 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.438 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -382.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354707 (E_RNA) where: Base-Base interactions energy: -255.834 where: short stacking energy: -110.586 Base-Backbone interact. energy: 0.908 local terms energy: -127.427718 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -373.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685018 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -103.189 Base-Backbone interact. energy: -1.192 local terms energy: -119.768516 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -28.235 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -364.458168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458168 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.534 local terms energy: -107.441223 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -348.171720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.171720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.171720 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -98.648 Base-Backbone interact. energy: -0.308 local terms energy: -115.183703 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -31.803 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: 388 Temperature: 1.200000 Total energy: -276.793899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.793899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.793899 (E_RNA) where: Base-Base interactions energy: -174.702 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.147 local terms energy: -101.944539 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -145.325506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.325506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.325506 (E_RNA) where: Base-Base interactions energy: -68.634 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.334 local terms energy: -76.356920 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -135.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.046172 (E_RNA) where: Base-Base interactions energy: -47.633 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.290 local terms energy: -87.122310 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -0.220 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -127.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.119753 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -31.229 Base-Backbone interact. energy: -1.185 local terms energy: -71.410506 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: 1.758 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: 389 Temperature: 0.900000 Total energy: -387.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774157 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.235 local terms energy: -125.359397 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -402.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508073 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -115.993 Base-Backbone interact. energy: -1.205 local terms energy: -122.933279 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -384.998316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.998316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.998316 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -118.304 Base-Backbone interact. energy: -1.009 local terms energy: -122.217046 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -32.905 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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -384.060209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.060209 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.268 local terms energy: -118.547823 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -36.331 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -351.599166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.599166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599166 (E_RNA) where: Base-Base interactions energy: -242.521 where: short stacking energy: -93.669 Base-Backbone interact. energy: 0.507 local terms energy: -109.585400 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -33.309 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -363.665462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.665462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.665462 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.259 local terms energy: -116.336397 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -300.196796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.196796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.196796 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -93.020 Base-Backbone interact. energy: 1.322 local terms energy: -89.322246 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -122.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.319301 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.133 local terms energy: -68.338832 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -130.310981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.310981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.310981 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.166 local terms energy: -71.676272 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -108.603212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.603212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.603212 (E_RNA) where: Base-Base interactions energy: -32.987 where: short stacking energy: -18.440 Base-Backbone interact. energy: -0.614 local terms energy: -75.001411 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 0.864 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -402.980322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.980322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980322 (E_RNA) where: Base-Base interactions energy: -278.255 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.417 local terms energy: -124.307942 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -37.081 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -376.013755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.013755 (E_RNA) where: Base-Base interactions energy: -258.233 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.107 local terms energy: -117.673999 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -391.292582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.292582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292582 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -107.651 Base-Backbone interact. energy: 0.126 local terms energy: -126.807215 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -362.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.437944 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -103.252 Base-Backbone interact. energy: -0.142 local terms energy: -118.767264 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -27.643 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -349.477700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.477700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477700 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.640 local terms energy: -109.143329 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -350.146035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.146035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146035 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.060 local terms energy: -113.018056 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -33.480 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -321.174524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.174524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.174524 (E_RNA) where: Base-Base interactions energy: -207.215 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.040 local terms energy: -113.919609 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -132.363565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.363565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.363565 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -41.486 Base-Backbone interact. energy: 0.341 local terms energy: -87.444340 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -123.157315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.157315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.157315 (E_RNA) where: Base-Base interactions energy: -39.431 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.203 local terms energy: -83.523044 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -118.979648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.979648 (E_RNA) where: Base-Base interactions energy: -51.334 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.134 local terms energy: -67.512309 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -403.947937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.947937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.947937 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.625 local terms energy: -130.901128 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -383.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980518 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.805 local terms energy: -122.325120 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -374.917205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.917205 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.061 local terms energy: -120.236326 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -370.674665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674665 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -103.718 Base-Backbone interact. energy: 0.636 local terms energy: -118.522505 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -345.192032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.192032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.192032 (E_RNA) where: Base-Base interactions energy: -232.953 where: short stacking energy: -103.002 Base-Backbone interact. energy: 0.248 local terms energy: -112.487506 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -336.217498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.217498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.217498 (E_RNA) where: Base-Base interactions energy: -219.045 where: short stacking energy: -91.316 Base-Backbone interact. energy: -0.759 local terms energy: -116.413669 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -350.930283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.930283 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -99.357 Base-Backbone interact. energy: -1.260 local terms energy: -123.392904 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.263 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -128.946034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.946034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946034 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.089 local terms energy: -84.713103 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -120.389886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.389886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.389886 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.260 local terms energy: -76.044866 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -111.417411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.417411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.417411 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -30.703 Base-Backbone interact. energy: -0.511 local terms energy: -70.510157 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -394.177383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.177383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.177383 (E_RNA) where: Base-Base interactions energy: -265.530 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.992 local terms energy: -127.655329 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -384.704205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.704205 (E_RNA) where: Base-Base interactions energy: -259.480 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.093 local terms energy: -125.131450 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -396.108138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108138 (E_RNA) where: Base-Base interactions energy: -270.469 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.602 local terms energy: -125.036590 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -365.619353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.619353 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.817 local terms energy: -118.559653 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -371.621999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.621999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621999 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.132 local terms energy: -119.498993 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -35.482 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -343.493715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493715 (E_RNA) where: Base-Base interactions energy: -232.164 where: short stacking energy: -104.726 Base-Backbone interact. energy: 0.232 local terms energy: -111.562154 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -332.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.465041 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -94.031 Base-Backbone interact. energy: 0.842 local terms energy: -115.911702 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -136.031366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.031366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.031366 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.124 local terms energy: -71.851549 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -119.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.014505 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -31.472 Base-Backbone interact. energy: 0.866 local terms energy: -74.953321 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: 0.804 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -122.424331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424331 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -32.762 Base-Backbone interact. energy: 1.758 local terms energy: -88.552920 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -387.037160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.037160 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.240 local terms energy: -125.925462 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -389.309640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.309640 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.831 local terms energy: -127.737668 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.840 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -373.753178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753178 (E_RNA) where: Base-Base interactions energy: -254.322 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.728 local terms energy: -118.703750 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -27.923 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -372.351286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.351286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.351286 (E_RNA) where: Base-Base interactions energy: -255.522 where: short stacking energy: -104.664 Base-Backbone interact. energy: -1.219 local terms energy: -115.610571 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.359 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: 393 Temperature: 1.100000 Total energy: -371.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561058 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.128 local terms energy: -115.266233 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -337.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.926035 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -89.399 Base-Backbone interact. energy: -0.129 local terms energy: -115.063331 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -330.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.964794 (E_RNA) where: Base-Base interactions energy: -218.201 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.093 local terms energy: -112.670852 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -31.484 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: 393 Temperature: 1.250000 Total energy: -131.925299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925299 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -29.489 Base-Backbone interact. energy: 1.179 local terms energy: -79.546290 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -146.722065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722065 (E_RNA) where: Base-Base interactions energy: -87.900 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.796 local terms energy: -58.025768 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -113.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139179 (E_RNA) where: Base-Base interactions energy: -31.345 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.222 local terms energy: -81.572378 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -399.318733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.318733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.318733 (E_RNA) where: Base-Base interactions energy: -261.185 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.007 local terms energy: -138.126755 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -378.986274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986274 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -105.944 Base-Backbone interact. energy: 0.321 local terms energy: -122.836772 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -31.216 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: 394 Temperature: 1.000000 Total energy: -386.793170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.793170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793170 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.049 local terms energy: -116.613986 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -34.180 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: 394 Temperature: 1.050000 Total energy: -375.371544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.371544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.371544 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.121 local terms energy: -107.832927 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -381.612714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612714 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.103 local terms energy: -130.308282 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -319.170590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.170590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.170590 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.645 local terms energy: -109.872667 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -323.126861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126861 (E_RNA) where: Base-Base interactions energy: -231.024 where: short stacking energy: -93.129 Base-Backbone interact. energy: 0.066 local terms energy: -92.167946 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -125.240233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.240233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.240233 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -36.265 Base-Backbone interact. energy: 1.062 local terms energy: -70.920307 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: 1.424 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -124.792075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.792075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.792075 (E_RNA) where: Base-Base interactions energy: -52.383 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.408 local terms energy: -72.000870 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -118.155870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.155870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.155870 (E_RNA) where: Base-Base interactions energy: -48.627 where: short stacking energy: -29.037 Base-Backbone interact. energy: 0.123 local terms energy: -69.652103 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -0.399 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -399.310323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310323 (E_RNA) where: Base-Base interactions energy: -277.237 where: short stacking energy: -112.253 Base-Backbone interact. energy: -1.303 local terms energy: -120.769671 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -395.285081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.285081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285081 (E_RNA) where: Base-Base interactions energy: -272.309 where: short stacking energy: -115.585 Base-Backbone interact. energy: 0.289 local terms energy: -123.264520 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -388.076492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076492 (E_RNA) where: Base-Base interactions energy: -274.627 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.199 local terms energy: -113.250501 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.545 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -378.961267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961267 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.071 local terms energy: -113.446983 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -34.874 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -347.896922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896922 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.069 local terms energy: -118.209994 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -28.055 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -338.205357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205357 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.042 local terms energy: -112.021676 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -29.527 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -323.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935893 (E_RNA) where: Base-Base interactions energy: -212.305 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.009 local terms energy: -111.622206 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -123.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.004480 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.202 local terms energy: -81.484033 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -17.316 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: 395 Temperature: 1.300000 Total energy: -127.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.639066 (E_RNA) where: Base-Base interactions energy: -44.055 where: short stacking energy: -41.783 Base-Backbone interact. energy: -0.249 local terms energy: -83.335777 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -112.780070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.780070 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.596 local terms energy: -74.824221 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.150 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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -415.068724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.068724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.068724 (E_RNA) where: Base-Base interactions energy: -283.184 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.056 local terms energy: -131.829359 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -35.178 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -392.548511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.548511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.548511 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.038 local terms energy: -120.478307 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -385.365264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365264 (E_RNA) where: Base-Base interactions energy: -252.439 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.285 local terms energy: -132.641302 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -33.749 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -364.823333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823333 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.251 local terms energy: -116.580182 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -339.799520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.799520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.799520 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -102.024 Base-Backbone interact. energy: -0.163 local terms energy: -104.180553 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.226 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -343.205887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.205887 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -91.500 Base-Backbone interact. energy: -0.030 local terms energy: -110.953615 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -272.658063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.658063 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -91.200 Base-Backbone interact. energy: 0.010 local terms energy: -94.056640 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -22.167 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -132.666490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.666490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.666490 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.444 local terms energy: -82.250607 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -15.051 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -136.014216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.014216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.014216 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -39.692 Base-Backbone interact. energy: -0.279 local terms energy: -80.815125 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -0.336 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -117.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.975515 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -36.936 Base-Backbone interact. energy: 0.837 local terms energy: -81.691505 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -407.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.933631 (E_RNA) where: Base-Base interactions energy: -276.059 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.029 local terms energy: -131.846266 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -40.271 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -377.963638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.963638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.963638 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.391 local terms energy: -117.126608 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -380.773130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773130 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.483 local terms energy: -124.469589 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -369.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.587675 (E_RNA) where: Base-Base interactions energy: -250.639 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.979 local terms energy: -117.969261 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -340.471248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.471248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.471248 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.206 local terms energy: -107.070703 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -350.941696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.941696 (E_RNA) where: Base-Base interactions energy: -240.227 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.208 local terms energy: -110.505826 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -335.697973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697973 (E_RNA) where: Base-Base interactions energy: -222.281 where: short stacking energy: -86.565 Base-Backbone interact. energy: -1.231 local terms energy: -112.186612 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -29.039 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -122.456856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456856 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.450 local terms energy: -80.686858 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -6.157 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -122.631374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.631374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.631374 (E_RNA) where: Base-Base interactions energy: -58.210 where: short stacking energy: -28.527 Base-Backbone interact. energy: 2.038 local terms energy: -66.459461 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -107.823916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823916 (E_RNA) where: Base-Base interactions energy: -25.058 where: short stacking energy: -24.718 Base-Backbone interact. energy: -0.915 local terms energy: -81.850560 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -407.942672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.942672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.942672 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.050 local terms energy: -132.403485 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -398.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.926762 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -109.991 Base-Backbone interact. energy: -0.840 local terms energy: -126.602923 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -397.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.631236 (E_RNA) where: Base-Base interactions energy: -274.917 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.162 local terms energy: -122.552035 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -32.183 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -377.093991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.093991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093991 (E_RNA) where: Base-Base interactions energy: -254.938 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.223 local terms energy: -121.932389 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.324 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -344.514738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.514738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.514738 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -92.350 Base-Backbone interact. energy: 1.501 local terms energy: -114.941632 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -333.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435709 (E_RNA) where: Base-Base interactions energy: -215.249 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.446 local terms energy: -117.741011 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -334.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.131115 (E_RNA) where: Base-Base interactions energy: -223.505 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.535 local terms energy: -110.090621 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -148.729959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.729959 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.915 local terms energy: -82.783397 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -125.574777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.574777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.574777 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -38.180 Base-Backbone interact. energy: -0.472 local terms energy: -79.384412 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -9.505 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.003337 (E_RNA) where: Base-Base interactions energy: -45.663 where: short stacking energy: -32.902 Base-Backbone interact. energy: 0.079 local terms energy: -66.419654 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: 5.878 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -414.322341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.322341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.322341 (E_RNA) where: Base-Base interactions energy: -283.521 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.023 local terms energy: -130.778281 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -396.060955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.060955 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.205 local terms energy: -128.830645 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.116 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -378.261747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.261747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.261747 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -111.401 Base-Backbone interact. energy: -0.386 local terms energy: -124.463537 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -33.162 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -372.047091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.047091 (E_RNA) where: Base-Base interactions energy: -257.392 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.016 local terms energy: -114.639358 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -37.243 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -367.349668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.349668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.349668 (E_RNA) where: Base-Base interactions energy: -237.358 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.148 local terms energy: -129.843913 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -320.282470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282470 (E_RNA) where: Base-Base interactions energy: -211.457 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.189 local terms energy: -108.636569 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -334.087517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.087517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.087517 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.250 local terms energy: -116.825111 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -133.937988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937988 (E_RNA) where: Base-Base interactions energy: -49.954 where: short stacking energy: -26.251 Base-Backbone interact. energy: 0.822 local terms energy: -84.805665 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.954601 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.272 local terms energy: -74.190545 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -116.058985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.058985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.058985 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.490 local terms energy: -76.086326 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -4.112 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -407.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.744639 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -123.151 Base-Backbone interact. energy: -0.008 local terms energy: -135.562236 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.544 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -399.548851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.548851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.548851 (E_RNA) where: Base-Base interactions energy: -282.871 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.034 local terms energy: -116.644008 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -37.132 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -408.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.032635 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -112.403 Base-Backbone interact. energy: -1.705 local terms energy: -138.765719 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -371.771461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.771461 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.830 local terms energy: -124.772158 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -370.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518695 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -113.083 Base-Backbone interact. energy: 0.878 local terms energy: -111.127551 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -34.663 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -332.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.793741 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.571 local terms energy: -112.120036 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.975 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -354.754140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.754140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.754140 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.115 local terms energy: -109.193296 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -29.369 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -144.787992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.787992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.787992 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.118 local terms energy: -83.204375 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -122.736246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736246 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -49.612 Base-Backbone interact. energy: -0.762 local terms energy: -72.175864 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -9.239 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -115.363115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.363115 (E_RNA) where: Base-Base interactions energy: -43.805 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.347 local terms energy: -71.211317 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.978481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.978481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978481 (E_RNA) where: Base-Base interactions energy: -276.933 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.116 local terms energy: -121.928949 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -392.030346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.030346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.030346 (E_RNA) where: Base-Base interactions energy: -265.610 where: short stacking energy: -108.855 Base-Backbone interact. energy: -1.771 local terms energy: -124.649328 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -39.020 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -383.024146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024146 (E_RNA) where: Base-Base interactions energy: -265.010 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.123 local terms energy: -117.891229 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -35.104 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -376.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.628265 (E_RNA) where: Base-Base interactions energy: -250.050 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.071 local terms energy: -126.507176 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -361.059045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059045 (E_RNA) where: Base-Base interactions energy: -239.118 where: short stacking energy: -103.455 Base-Backbone interact. energy: -2.511 local terms energy: -119.429392 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.964 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -345.609082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.609082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609082 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.003 local terms energy: -112.487894 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -30.346 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -346.602842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.602842 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.022 local terms energy: -119.958216 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -28.679 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -141.956872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.956872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.956872 (E_RNA) where: Base-Base interactions energy: -68.577 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.152 local terms energy: -73.228172 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -133.038885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.038885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.038885 (E_RNA) where: Base-Base interactions energy: -57.487 where: short stacking energy: -47.026 Base-Backbone interact. energy: -0.199 local terms energy: -75.352835 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -125.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.600513 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -34.099 Base-Backbone interact. energy: -0.058 local terms energy: -84.147282 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -412.462762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.462762 (E_RNA) where: Base-Base interactions energy: -286.792 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.218 local terms energy: -125.452968 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -36.400 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -400.753799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.753799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.753799 (E_RNA) where: Base-Base interactions energy: -276.447 where: short stacking energy: -118.413 Base-Backbone interact. energy: -1.255 local terms energy: -123.051413 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -390.892227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.892227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.892227 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.006 local terms energy: -126.661345 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.089764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.089764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.089764 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.160 local terms energy: -107.393265 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -31.538 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -346.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.283420 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.790 local terms energy: -122.706946 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -342.289329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.289329 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.040 local terms energy: -106.503013 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -27.010 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -328.003883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003883 (E_RNA) where: Base-Base interactions energy: -218.724 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.600 local terms energy: -108.680196 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -28.810 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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -135.389024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.389024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.389024 (E_RNA) where: Base-Base interactions energy: -54.400 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.281 local terms energy: -80.707220 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -122.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.675228 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.506 local terms energy: -67.737591 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812609 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.063 local terms energy: -64.315341 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -412.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.797911 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -112.529 Base-Backbone interact. energy: 0.623 local terms energy: -132.697930 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -402.536724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.536724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.536724 (E_RNA) where: Base-Base interactions energy: -284.364 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.082 local terms energy: -118.091115 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -395.221426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.221426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.221426 (E_RNA) where: Base-Base interactions energy: -270.153 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.159 local terms energy: -124.909008 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -349.470574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.470574 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.214 local terms energy: -107.761878 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -372.182589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.182589 (E_RNA) where: Base-Base interactions energy: -259.733 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.269 local terms energy: -112.180292 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.973 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -350.494879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.494879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.494879 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -99.395 Base-Backbone interact. energy: 0.070 local terms energy: -117.851339 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -33.250 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -322.620617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.620617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.620617 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.672 local terms energy: -89.357922 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -142.485963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.485963 (E_RNA) where: Base-Base interactions energy: -76.086 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.875 local terms energy: -65.524605 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -133.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.177802 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.345 local terms energy: -81.960050 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -10.365 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -113.608815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.608815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.608815 (E_RNA) where: Base-Base interactions energy: -47.855 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.012 local terms energy: -65.741380 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -404.277123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.277123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.277123 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.310 local terms energy: -127.507409 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -395.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.398266 (E_RNA) where: Base-Base interactions energy: -267.526 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.463 local terms energy: -127.409183 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.161 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -381.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.544100 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -109.423 Base-Backbone interact. energy: -1.680 local terms energy: -123.136127 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -34.189 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -390.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.666027 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.583 local terms energy: -125.125626 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.391 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -367.882818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.882818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.882818 (E_RNA) where: Base-Base interactions energy: -250.727 where: short stacking energy: -104.014 Base-Backbone interact. energy: -1.415 local terms energy: -115.741041 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -322.558232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.558232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.558232 (E_RNA) where: Base-Base interactions energy: -216.347 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.597 local terms energy: -105.613678 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -24.672 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -354.868861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868861 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.118 local terms energy: -109.997075 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.393 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -153.127126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.127126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.127126 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.217 local terms energy: -80.070091 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -113.817800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.817800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.817800 (E_RNA) where: Base-Base interactions energy: -41.493 where: short stacking energy: -31.738 Base-Backbone interact. energy: -0.148 local terms energy: -72.176230 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -119.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.982099 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -42.183 Base-Backbone interact. energy: -0.200 local terms energy: -70.050335 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -406.379290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.379290 (E_RNA) where: Base-Base interactions energy: -275.638 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.453 local terms energy: -130.288547 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -397.342113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.342113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.342113 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -116.644 Base-Backbone interact. energy: -0.091 local terms energy: -128.721836 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -382.266627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.266627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266627 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.109 local terms energy: -125.142874 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -376.903942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.903942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903942 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -105.213 Base-Backbone interact. energy: 0.741 local terms energy: -126.137339 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -359.698732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.698732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.698732 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -99.223 Base-Backbone interact. energy: -0.258 local terms energy: -105.123103 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -356.039353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.039353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.039353 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.315 local terms energy: -109.388411 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -329.925951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.925951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.925951 (E_RNA) where: Base-Base interactions energy: -220.073 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.074 local terms energy: -109.778411 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -111.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.514804 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.465 local terms energy: -64.044153 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -161.504716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.504716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.504716 (E_RNA) where: Base-Base interactions energy: -81.022 where: short stacking energy: -36.066 Base-Backbone interact. energy: -1.598 local terms energy: -78.884106 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -104.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.726558 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -30.611 Base-Backbone interact. energy: 0.811 local terms energy: -68.424851 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -412.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.195016 (E_RNA) where: Base-Base interactions energy: -280.975 where: short stacking energy: -113.897 Base-Backbone interact. energy: 0.419 local terms energy: -131.639836 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.087 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -393.314941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314941 (E_RNA) where: Base-Base interactions energy: -267.514 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.182 local terms energy: -125.619126 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -37.703 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -384.152139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.152139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.152139 (E_RNA) where: Base-Base interactions energy: -265.610 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.127 local terms energy: -118.414265 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -391.031553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031553 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.258 local terms energy: -132.333183 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.829 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -351.707516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.707516 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.160 local terms energy: -108.372138 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -377.625584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.625584 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.016 local terms energy: -132.731812 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.373 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -352.964953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.964953 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -100.097 Base-Backbone interact. energy: 0.739 local terms energy: -117.883532 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -166.358652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.358652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.358652 (E_RNA) where: Base-Base interactions energy: -89.417 where: short stacking energy: -36.060 Base-Backbone interact. energy: -0.903 local terms energy: -76.038663 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -6.459 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -130.297319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.297319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.297319 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -33.489 Base-Backbone interact. energy: -0.799 local terms energy: -70.433128 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -102.691172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.691172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.691172 (E_RNA) where: Base-Base interactions energy: -31.903 where: short stacking energy: -27.809 Base-Backbone interact. energy: 1.186 local terms energy: -71.974348 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -397.105042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.105042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.105042 (E_RNA) where: Base-Base interactions energy: -278.405 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.681 local terms energy: -118.018707 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -401.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.591469 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.007 local terms energy: -130.795199 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.940 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -386.156062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.156062 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.148 local terms energy: -115.900432 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -31.187 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -366.537882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.537882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537882 (E_RNA) where: Base-Base interactions energy: -243.957 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.807 local terms energy: -121.773788 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.645 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -365.222725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.222725 (E_RNA) where: Base-Base interactions energy: -243.331 where: short stacking energy: -98.211 Base-Backbone interact. energy: 0.502 local terms energy: -122.393929 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.456 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -343.740656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.740656 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.921 local terms energy: -118.291023 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.150 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -342.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807605 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.591 local terms energy: -106.529354 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -28.735 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -162.481443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.481443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.481443 (E_RNA) where: Base-Base interactions energy: -90.356 where: short stacking energy: -48.397 Base-Backbone interact. energy: 0.814 local terms energy: -72.939847 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -120.604886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.604886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.604886 (E_RNA) where: Base-Base interactions energy: -52.595 where: short stacking energy: -36.625 Base-Backbone interact. energy: 0.061 local terms energy: -68.071211 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -108.054041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.054041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.054041 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -28.125 Base-Backbone interact. energy: -0.468 local terms energy: -66.040245 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -398.589095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.589095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.589095 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.450 local terms energy: -122.552624 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.696 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -394.704809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.704809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.704809 (E_RNA) where: Base-Base interactions energy: -278.248 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.480 local terms energy: -115.976674 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -396.364350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.364350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.364350 (E_RNA) where: Base-Base interactions energy: -268.300 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.017 local terms energy: -128.047233 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -368.694295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694295 (E_RNA) where: Base-Base interactions energy: -246.110 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.357 local terms energy: -122.226925 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -33.332 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -348.529856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.529856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.529856 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -85.100 Base-Backbone interact. energy: 0.899 local terms energy: -100.729516 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -350.755419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755419 (E_RNA) where: Base-Base interactions energy: -233.710 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.108 local terms energy: -116.938019 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -25.823 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -346.653899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.653899 (E_RNA) where: Base-Base interactions energy: -244.080 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.370 local terms energy: -102.203899 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -154.976449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.976449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.976449 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.313 local terms energy: -83.634994 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -7.479 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -128.467606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.467606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.467606 (E_RNA) where: Base-Base interactions energy: -52.176 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.236 local terms energy: -76.055241 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -120.628589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.628589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.628589 (E_RNA) where: Base-Base interactions energy: -56.480 where: short stacking energy: -43.959 Base-Backbone interact. energy: 0.384 local terms energy: -64.533085 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -405.592730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592730 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.135 local terms energy: -131.346747 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.633 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -388.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422954 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -108.376 Base-Backbone interact. energy: 0.343 local terms energy: -128.047310 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -373.538755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.538755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538755 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.707 local terms energy: -127.757308 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -372.657301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.657301 (E_RNA) where: Base-Base interactions energy: -241.988 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.020 local terms energy: -130.649990 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.273 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: 409 Temperature: 1.100000 Total energy: -366.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.949413 (E_RNA) where: Base-Base interactions energy: -240.250 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.345 local terms energy: -126.354995 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -361.183428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.183428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.183428 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -106.575 Base-Backbone interact. energy: -1.528 local terms energy: -109.585944 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -343.770435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.770435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.770435 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.131 local terms energy: -119.970686 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.833 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -134.284503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.284503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.284503 (E_RNA) where: Base-Base interactions energy: -50.709 where: short stacking energy: -39.249 Base-Backbone interact. energy: 0.607 local terms energy: -84.182966 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -143.011189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.011189 (E_RNA) where: Base-Base interactions energy: -73.293 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.483 local terms energy: -69.234308 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.026894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.026894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.026894 (E_RNA) where: Base-Base interactions energy: -31.613 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.465 local terms energy: -79.948169 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -392.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844133 (E_RNA) where: Base-Base interactions energy: -273.442 where: short stacking energy: -125.272 Base-Backbone interact. energy: 0.128 local terms energy: -119.530398 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.652 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -408.986676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.986676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986676 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.694 local terms energy: -136.882638 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -382.649494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.649494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.649494 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.812 local terms energy: -125.643727 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.559 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -355.133866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.133866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.133866 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.419 local terms energy: -118.082397 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.359 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: 410 Temperature: 1.100000 Total energy: -347.489744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.489744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.489744 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.280 local terms energy: -115.617035 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -345.793074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.793074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.793074 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.108 local terms energy: -115.153032 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.674 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -337.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.000309 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.124 local terms energy: -120.273045 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -130.183350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.183350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.183350 (E_RNA) where: Base-Base interactions energy: -58.564 where: short stacking energy: -46.241 Base-Backbone interact. energy: 1.208 local terms energy: -72.827510 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -129.494572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.494572 (E_RNA) where: Base-Base interactions energy: -56.241 where: short stacking energy: -42.938 Base-Backbone interact. energy: -0.189 local terms energy: -73.064585 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -2.622 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -125.726493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.726493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.726493 (E_RNA) where: Base-Base interactions energy: -43.168 where: short stacking energy: -33.882 Base-Backbone interact. energy: 0.124 local terms energy: -82.682544 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.768 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -401.506119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.506119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.506119 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.220 local terms energy: -121.724579 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -28.624 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -394.716446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.716446 (E_RNA) where: Base-Base interactions energy: -258.458 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.463 local terms energy: -135.795718 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.237 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: 411 Temperature: 1.000000 Total energy: -395.960850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.960850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.960850 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.029 local terms energy: -127.384215 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -33.831 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -336.617278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.617278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.617278 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.490 local terms energy: -109.383393 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -348.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551833 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -96.269 Base-Backbone interact. energy: -1.272 local terms energy: -110.390260 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -31.908 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -348.260836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.260836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.260836 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.755 local terms energy: -110.581638 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -323.981533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.981533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.981533 (E_RNA) where: Base-Base interactions energy: -223.150 where: short stacking energy: -95.546 Base-Backbone interact. energy: 1.018 local terms energy: -101.848982 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -30.259 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -163.213003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.213003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.213003 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -45.035 Base-Backbone interact. energy: 0.430 local terms energy: -69.915845 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -121.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.896023 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.746 local terms energy: -79.449337 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -100.087826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.087826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.087826 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -30.908 Base-Backbone interact. energy: -1.789 local terms energy: -68.143595 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: 6.303 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -401.127767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.127767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.127767 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.130 local terms energy: -122.661921 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -383.119508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119508 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.525 local terms energy: -118.398773 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -392.326744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.326744 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.062 local terms energy: -137.540643 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -350.202754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.202754 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.578 local terms energy: -116.196380 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -375.317997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.317997 (E_RNA) where: Base-Base interactions energy: -258.529 where: short stacking energy: -112.653 Base-Backbone interact. energy: 1.486 local terms energy: -118.275368 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -332.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.256010 (E_RNA) where: Base-Base interactions energy: -220.304 where: short stacking energy: -91.796 Base-Backbone interact. energy: 0.834 local terms energy: -112.786608 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.466 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -318.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.437918 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -92.423 Base-Backbone interact. energy: -1.478 local terms energy: -105.147136 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -29.011 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -182.608260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.608260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.608260 (E_RNA) where: Base-Base interactions energy: -96.478 where: short stacking energy: -47.026 Base-Backbone interact. energy: -0.871 local terms energy: -85.259183 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -130.297964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.297964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.297964 (E_RNA) where: Base-Base interactions energy: -52.887 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.129 local terms energy: -77.282248 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -105.200678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200678 (E_RNA) where: Base-Base interactions energy: -39.371 where: short stacking energy: -32.645 Base-Backbone interact. energy: -0.432 local terms energy: -65.398022 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: 3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -397.405706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.405706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405706 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.577 local terms energy: -129.641804 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.152 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -402.051556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.051556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.051556 (E_RNA) where: Base-Base interactions energy: -269.541 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.831 local terms energy: -131.679270 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.921 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -362.899074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.899074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.899074 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.379 local terms energy: -114.459307 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -366.352369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352369 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.743 local terms energy: -125.372440 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -343.825513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.825513 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.377 local terms energy: -111.422432 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -334.033754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033754 (E_RNA) where: Base-Base interactions energy: -225.873 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.223 local terms energy: -107.937438 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -330.598310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598310 (E_RNA) where: Base-Base interactions energy: -212.846 where: short stacking energy: -90.952 Base-Backbone interact. energy: 0.817 local terms energy: -118.570095 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -29.045 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -166.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768897 (E_RNA) where: Base-Base interactions energy: -85.005 where: short stacking energy: -45.405 Base-Backbone interact. energy: 4.181 local terms energy: -85.944359 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -122.584858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.584858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.584858 (E_RNA) where: Base-Base interactions energy: -54.952 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.988 local terms energy: -66.644765 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -120.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.404445 (E_RNA) where: Base-Base interactions energy: -37.173 where: short stacking energy: -28.071 Base-Backbone interact. energy: 0.506 local terms energy: -83.737143 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -413.441239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.441239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.441239 (E_RNA) where: Base-Base interactions energy: -281.370 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.075 local terms energy: -131.997203 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.342 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -388.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.931893 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -103.405 Base-Backbone interact. energy: 1.697 local terms energy: -117.361207 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -391.814550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.814550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.814550 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -121.200 Base-Backbone interact. energy: -0.050 local terms energy: -124.503772 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -40.114 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -368.992507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.992507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992507 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.191 local terms energy: -119.430330 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -339.084107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.084107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.084107 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.101 local terms energy: -111.732222 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -334.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265564 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -84.634 Base-Backbone interact. energy: 0.191 local terms energy: -113.856297 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -301.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.127341 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -79.043 Base-Backbone interact. energy: -1.263 local terms energy: -107.949245 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -146.062389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.062389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.062389 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.350 local terms energy: -94.083249 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -6.854 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: 414 Temperature: 1.300000 Total energy: -120.905842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.905842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.905842 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -23.752 Base-Backbone interact. energy: -1.824 local terms energy: -75.574554 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -16.553 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -114.075298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.075298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.075298 (E_RNA) where: Base-Base interactions energy: -62.825 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.852 local terms energy: -50.397656 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -5.041 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -408.185270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.185270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.185270 (E_RNA) where: Base-Base interactions energy: -284.866 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.104 local terms energy: -123.214939 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -390.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.351385 (E_RNA) where: Base-Base interactions energy: -262.343 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.114 local terms energy: -127.895212 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.056 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -388.189351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189351 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.222 local terms energy: -124.869503 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.778 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -342.566596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.566596 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.096 local terms energy: -102.125498 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -359.258400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.258400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.258400 (E_RNA) where: Base-Base interactions energy: -242.919 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.874 local terms energy: -115.464778 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -321.749841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.749841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.749841 (E_RNA) where: Base-Base interactions energy: -218.420 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.166 local terms energy: -103.163638 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.509 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -303.218373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.218373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.218373 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.506 local terms energy: -96.919720 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -132.394107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.394107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.394107 (E_RNA) where: Base-Base interactions energy: -58.524 where: short stacking energy: -49.429 Base-Backbone interact. energy: -0.141 local terms energy: -73.728450 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -138.608851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.608851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.608851 (E_RNA) where: Base-Base interactions energy: -64.175 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.229 local terms energy: -74.204178 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -137.192939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.192939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.192939 (E_RNA) where: Base-Base interactions energy: -51.645 where: short stacking energy: -51.645 Base-Backbone interact. energy: 0.043 local terms energy: -85.591336 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -397.140587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.140587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.140587 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.099 local terms energy: -133.985504 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -397.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.183217 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -108.268 Base-Backbone interact. energy: 0.011 local terms energy: -131.354589 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.829 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -380.720347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720347 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.310 local terms energy: -112.516799 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.753 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: 416 Temperature: 1.050000 Total energy: -371.569102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569102 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.644 local terms energy: -104.376835 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -30.287 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -355.375077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.375077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.375077 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.676 local terms energy: -111.285788 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -29.638 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -315.666213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.666213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.666213 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.389 local terms energy: -103.908165 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -290.742615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.742615 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -83.725 Base-Backbone interact. energy: 0.157 local terms energy: -102.541684 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -128.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.480693 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -38.533 Base-Backbone interact. energy: -0.104 local terms energy: -78.223108 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -9.006 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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -128.877807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.877807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.877807 (E_RNA) where: Base-Base interactions energy: -51.533 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.413 local terms energy: -76.931852 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -7.500 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -118.916829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.916829 (E_RNA) where: Base-Base interactions energy: -40.087 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.198 local terms energy: -78.630990 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -398.620411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.620411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.620411 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.520 local terms energy: -128.544965 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.024 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -393.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077237 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.013 local terms energy: -125.197903 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -386.145095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.145095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.145095 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.017 local terms energy: -123.057213 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -35.551 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: 417 Temperature: 1.050000 Total energy: -359.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.895867 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -93.947 Base-Backbone interact. energy: 1.160 local terms energy: -113.551159 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.358 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -354.535840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.535840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.535840 (E_RNA) where: Base-Base interactions energy: -241.754 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.671 local terms energy: -112.110995 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -25.828 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -317.708608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708608 (E_RNA) where: Base-Base interactions energy: -211.788 where: short stacking energy: -89.750 Base-Backbone interact. energy: 0.306 local terms energy: -106.225774 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -324.713250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.713250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.713250 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -93.614 Base-Backbone interact. energy: -1.188 local terms energy: -102.592911 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -26.669 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: 417 Temperature: 1.250000 Total energy: -139.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.681368 (E_RNA) where: Base-Base interactions energy: -54.665 where: short stacking energy: -54.665 Base-Backbone interact. energy: 0.227 local terms energy: -85.243547 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -122.123294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.123294 (E_RNA) where: Base-Base interactions energy: -52.748 where: short stacking energy: -29.929 Base-Backbone interact. energy: 0.072 local terms energy: -69.447149 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: 4.408 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -127.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.299479 (E_RNA) where: Base-Base interactions energy: -42.454 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.059 local terms energy: -84.786437 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -16.911 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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -390.412463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.412463 (E_RNA) where: Base-Base interactions energy: -265.914 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.006 local terms energy: -124.492298 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -397.565297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.565297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.565297 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.001 local terms energy: -138.145546 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.563 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -394.893197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.893197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.893197 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.108 local terms energy: -124.707796 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -361.919734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.919734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.919734 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -98.280 Base-Backbone interact. energy: 0.682 local terms energy: -113.559468 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -29.472 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -374.878845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.878845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878845 (E_RNA) where: Base-Base interactions energy: -245.011 where: short stacking energy: -109.805 Base-Backbone interact. energy: 2.328 local terms energy: -132.195969 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.679703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679703 (E_RNA) where: Base-Base interactions energy: -214.930 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.642 local terms energy: -102.108077 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -320.094003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.094003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.094003 (E_RNA) where: Base-Base interactions energy: -205.919 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.036 local terms energy: -114.138989 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -26.148 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -130.874852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.874852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.874852 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -21.385 Base-Backbone interact. energy: -0.106 local terms energy: -81.562174 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -113.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.248644 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.205 local terms energy: -67.878530 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -11.542 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -115.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.152502 (E_RNA) where: Base-Base interactions energy: -56.129 where: short stacking energy: -37.382 Base-Backbone interact. energy: -0.864 local terms energy: -58.159643 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -386.510585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.510585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510585 (E_RNA) where: Base-Base interactions energy: -266.859 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.005 local terms energy: -119.646732 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -386.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.769253 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.761 local terms energy: -121.599021 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -384.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960348 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.433 local terms energy: -116.768161 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -385.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030672 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.055 local terms energy: -123.608025 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -359.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842619 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -116.624 Base-Backbone interact. energy: 0.252 local terms energy: -102.443844 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -34.014 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: 419 Temperature: 1.150000 Total energy: -350.795626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795626 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.409 local terms energy: -112.081680 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -353.765435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.765435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.765435 (E_RNA) where: Base-Base interactions energy: -255.816 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.217 local terms energy: -97.731841 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -128.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.736455 (E_RNA) where: Base-Base interactions energy: -43.762 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.417 local terms energy: -84.558101 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -118.651401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.651401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.651401 (E_RNA) where: Base-Base interactions energy: -45.894 where: short stacking energy: -23.817 Base-Backbone interact. energy: -0.064 local terms energy: -72.693707 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -122.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.966339 (E_RNA) where: Base-Base interactions energy: -51.231 where: short stacking energy: -24.281 Base-Backbone interact. energy: -0.631 local terms energy: -71.104487 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -403.428328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.428328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.428328 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.296 local terms energy: -127.389861 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -388.656754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.656754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.656754 (E_RNA) where: Base-Base interactions energy: -272.882 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.006 local terms energy: -115.768018 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -379.910819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910819 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.186 local terms energy: -116.758933 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -381.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029979 (E_RNA) where: Base-Base interactions energy: -269.254 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.106 local terms energy: -111.670100 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -355.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422045 (E_RNA) where: Base-Base interactions energy: -247.807 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.664 local terms energy: -106.950725 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -350.539167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.539167 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -96.430 Base-Backbone interact. energy: 0.350 local terms energy: -105.006772 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -338.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.118422 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.207 local terms energy: -98.204698 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -160.613032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.613032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.613032 (E_RNA) where: Base-Base interactions energy: -91.658 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.116 local terms energy: -68.839047 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: 2.343 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -162.082974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.082974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.082974 (E_RNA) where: Base-Base interactions energy: -77.798 where: short stacking energy: -40.059 Base-Backbone interact. energy: 0.132 local terms energy: -84.416429 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -126.138302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.138302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.138302 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -31.845 Base-Backbone interact. energy: -0.525 local terms energy: -74.520877 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -4.122 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -411.266278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.266278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266278 (E_RNA) where: Base-Base interactions energy: -281.401 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.510 local terms energy: -129.355358 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -35.964 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -376.909923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.909923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.909923 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.578 local terms energy: -121.683462 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -382.208018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208018 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.264 local terms energy: -119.942190 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -34.970 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -386.815966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.815966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.815966 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -108.749 Base-Backbone interact. energy: 0.280 local terms energy: -116.901896 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -354.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662402 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.239 local terms energy: -115.078503 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -374.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054931 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.055 local terms energy: -124.034888 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -356.275892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.275892 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.047 local terms energy: -105.755695 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -139.450327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.450327 (E_RNA) where: Base-Base interactions energy: -51.074 where: short stacking energy: -49.134 Base-Backbone interact. energy: 0.210 local terms energy: -88.586680 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -128.418711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.418711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.418711 (E_RNA) where: Base-Base interactions energy: -65.517 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.469 local terms energy: -62.432669 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -119.503571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.503571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.503571 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -33.444 Base-Backbone interact. energy: 0.305 local terms energy: -84.786413 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -397.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.269565 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.445 local terms energy: -122.638180 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -369.469993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469993 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.735 local terms energy: -112.625431 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -32.210 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -375.464603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.464603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.464603 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.412 local terms energy: -123.202416 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -386.590317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590317 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.176 local terms energy: -113.760555 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -30.815 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -339.126591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.126591 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.869 local terms energy: -113.749186 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.676 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -363.980653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.980653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980653 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.391 local terms energy: -110.586791 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -34.419 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -345.825643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.825643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.825643 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -98.006 Base-Backbone interact. energy: -1.697 local terms energy: -108.085115 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -128.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.319711 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.683 local terms energy: -80.542695 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -142.805623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.805623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.805623 (E_RNA) where: Base-Base interactions energy: -59.600 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.403 local terms energy: -82.802733 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -121.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687260 (E_RNA) where: Base-Base interactions energy: -30.285 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.389 local terms energy: -91.014079 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -408.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.094439 (E_RNA) where: Base-Base interactions energy: -283.578 where: short stacking energy: -117.177 Base-Backbone interact. energy: -2.315 local terms energy: -122.200922 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.011 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -383.483657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.483657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483657 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.573 local terms energy: -112.996356 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -363.390129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.390129 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -101.501 Base-Backbone interact. energy: -0.163 local terms energy: -110.907657 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -362.118541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.118541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.118541 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.313 local terms energy: -117.154436 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -373.766172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766172 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.816 local terms energy: -125.810744 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -327.587627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.587627 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.228 local terms energy: -109.059945 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -343.267638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.267638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.267638 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.050 local terms energy: -108.679204 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -32.192 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: 423 Temperature: 1.250000 Total energy: -144.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.697891 (E_RNA) where: Base-Base interactions energy: -53.856 where: short stacking energy: -43.151 Base-Backbone interact. energy: -0.394 local terms energy: -90.447136 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -115.180198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.180198 (E_RNA) where: Base-Base interactions energy: -37.257 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.455 local terms energy: -77.467757 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -129.865110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865110 (E_RNA) where: Base-Base interactions energy: -65.448 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.446 local terms energy: -63.971263 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -1.023 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -406.703068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.703068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703068 (E_RNA) where: Base-Base interactions energy: -276.486 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.452 local terms energy: -129.764509 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.545 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -395.713052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.713052 (E_RNA) where: Base-Base interactions energy: -276.581 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.135 local terms energy: -118.997761 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -28.725 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -376.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.706155 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.014 local terms energy: -118.183252 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -32.903 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -370.508108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508108 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.076 local terms energy: -112.960344 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.187 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -367.829935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.829935 (E_RNA) where: Base-Base interactions energy: -241.525 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.287 local terms energy: -126.017882 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -332.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956693 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.036 local terms energy: -110.566506 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -358.343257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.343257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.343257 (E_RNA) where: Base-Base interactions energy: -243.128 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.053 local terms energy: -115.162243 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -130.464309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.464309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.464309 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -48.718 Base-Backbone interact. energy: 0.302 local terms energy: -82.048039 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -129.532861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532861 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.316 local terms energy: -70.424858 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -0.557 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -110.166191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166191 (E_RNA) where: Base-Base interactions energy: -26.846 where: short stacking energy: -25.817 Base-Backbone interact. energy: -1.255 local terms energy: -82.065832 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -423.396753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.396753 (E_RNA) where: Base-Base interactions energy: -289.061 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.205 local terms energy: -134.131009 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.393 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -402.921709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.921709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.921709 (E_RNA) where: Base-Base interactions energy: -282.199 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.150 local terms energy: -120.573204 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -386.488458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.488458 (E_RNA) where: Base-Base interactions energy: -265.759 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.012 local terms energy: -120.716921 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -380.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.712438 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.115 local terms energy: -128.073225 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -365.560082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560082 (E_RNA) where: Base-Base interactions energy: -252.100 where: short stacking energy: -93.767 Base-Backbone interact. energy: 1.506 local terms energy: -114.965574 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -363.648922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.648922 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.267 local terms energy: -111.734586 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -338.105887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.105887 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -97.597 Base-Backbone interact. energy: -0.650 local terms energy: -100.913438 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -142.413024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.413024 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.151 local terms energy: -87.854425 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -9.741 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -114.808277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.808277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.808277 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.583 local terms energy: -74.852771 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -2.800 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: 425 Temperature: 1.350000 Total energy: -105.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.684109 (E_RNA) where: Base-Base interactions energy: -39.733 where: short stacking energy: -31.148 Base-Backbone interact. energy: 0.125 local terms energy: -66.075978 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -408.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.822299 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.123 local terms energy: -129.387472 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -33.589 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -402.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.501635 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -121.173 Base-Backbone interact. energy: -1.944 local terms energy: -124.821856 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -37.248 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -387.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.027026 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.162 local terms energy: -132.158606 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -375.091789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.091789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091789 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.318 local terms energy: -116.744351 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -367.313475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.313475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313475 (E_RNA) where: Base-Base interactions energy: -244.809 where: short stacking energy: -104.795 Base-Backbone interact. energy: -1.569 local terms energy: -120.935965 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -352.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.375571 (E_RNA) where: Base-Base interactions energy: -243.108 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.686 local terms energy: -108.582322 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -28.010 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -336.791389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.791389 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.640 local terms energy: -108.023236 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -129.475990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.475990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.475990 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -48.450 Base-Backbone interact. energy: 0.029 local terms energy: -74.290599 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -11.575 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -148.288142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.288142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.288142 (E_RNA) where: Base-Base interactions energy: -93.327 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.150 local terms energy: -54.811422 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -7.902 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -124.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.501947 (E_RNA) where: Base-Base interactions energy: -48.910 where: short stacking energy: -29.111 Base-Backbone interact. energy: 2.454 local terms energy: -78.046038 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -395.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530148 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -116.997 Base-Backbone interact. energy: 0.456 local terms energy: -120.837114 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -397.388791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388791 (E_RNA) where: Base-Base interactions energy: -270.511 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.339 local terms energy: -126.538824 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -386.347391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.347391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.347391 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.095 local terms energy: -120.123653 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -384.272164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272164 (E_RNA) where: Base-Base interactions energy: -265.089 where: short stacking energy: -106.944 Base-Backbone interact. energy: -0.136 local terms energy: -119.046589 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.485 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -384.166352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.166352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.166352 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.026 local terms energy: -123.789110 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -323.841434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841434 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.768 local terms energy: -115.393502 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -325.126677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.126677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.126677 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.330 local terms energy: -108.769194 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -163.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.828037 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -37.418 Base-Backbone interact. energy: 1.069 local terms energy: -73.371934 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: 3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -125.861333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.861333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.861333 (E_RNA) where: Base-Base interactions energy: -51.900 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.639 local terms energy: -73.322350 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -1.304 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: 427 Temperature: 1.350000 Total energy: -127.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.878694 (E_RNA) where: Base-Base interactions energy: -43.880 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.074 local terms energy: -83.924717 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.488 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -400.645274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.645274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.645274 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.697 local terms energy: -133.050407 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -35.954 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -405.169956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.169956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169956 (E_RNA) where: Base-Base interactions energy: -279.826 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.316 local terms energy: -125.027617 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.552 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -388.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.394281 (E_RNA) where: Base-Base interactions energy: -258.527 where: short stacking energy: -101.107 Base-Backbone interact. energy: -1.063 local terms energy: -128.804130 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -373.296284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296284 (E_RNA) where: Base-Base interactions energy: -259.828 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.125 local terms energy: -113.342907 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -33.796 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -351.395296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.395296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.395296 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -93.721 Base-Backbone interact. energy: 0.647 local terms energy: -107.194034 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -348.273628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.273628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.273628 (E_RNA) where: Base-Base interactions energy: -240.890 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.184 local terms energy: -107.200082 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -317.268326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.268326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.268326 (E_RNA) where: Base-Base interactions energy: -215.735 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.312 local terms energy: -101.220618 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -132.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.955084 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.170 local terms energy: -84.683876 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -122.607800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.607800 (E_RNA) where: Base-Base interactions energy: -53.691 where: short stacking energy: -51.477 Base-Backbone interact. energy: 1.154 local terms energy: -70.071302 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -125.655049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.655049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.655049 (E_RNA) where: Base-Base interactions energy: -55.478 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.123 local terms energy: -70.053665 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -394.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.962182 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -114.715 Base-Backbone interact. energy: 1.610 local terms energy: -123.543402 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.633 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: 429 Temperature: 0.950000 Total energy: -400.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.983077 (E_RNA) where: Base-Base interactions energy: -269.772 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.831 local terms energy: -130.380111 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -37.293 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: 429 Temperature: 1.000000 Total energy: -387.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.759874 (E_RNA) where: Base-Base interactions energy: -265.748 where: short stacking energy: -121.490 Base-Backbone interact. energy: 1.785 local terms energy: -123.797414 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -356.930741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930741 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.016 local terms energy: -109.152111 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -31.352 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -342.297079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.297079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.297079 (E_RNA) where: Base-Base interactions energy: -220.763 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.016 local terms energy: -121.518687 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -33.433 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -326.343119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.343119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.343119 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.078 local terms energy: -105.448630 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -15.873 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -330.293725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.293725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.293725 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.022 local terms energy: -99.135956 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -141.318808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.318808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.318808 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.165 local terms energy: -96.065678 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -135.701439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.701439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.701439 (E_RNA) where: Base-Base interactions energy: -46.357 where: short stacking energy: -26.877 Base-Backbone interact. energy: 1.192 local terms energy: -90.535960 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -128.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.842084 (E_RNA) where: Base-Base interactions energy: -56.450 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.252 local terms energy: -72.140843 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -403.057141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.057141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.057141 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.017 local terms energy: -134.573490 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -399.654234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.654234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.654234 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.378 local terms energy: -129.084524 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.416 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -387.945279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.945279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945279 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.412 local terms energy: -123.467318 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -33.483 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: 430 Temperature: 1.050000 Total energy: -368.033579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033579 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.977 local terms energy: -110.269493 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -364.861230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.861230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861230 (E_RNA) where: Base-Base interactions energy: -245.297 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.006 local terms energy: -119.558599 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -334.421048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421048 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.197 local terms energy: -113.330043 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -282.358798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358798 (E_RNA) where: Base-Base interactions energy: -183.300 where: short stacking energy: -77.452 Base-Backbone interact. energy: -1.096 local terms energy: -97.963058 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -120.767444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.767444 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -31.840 Base-Backbone interact. energy: 1.476 local terms energy: -79.170028 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -134.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.711806 (E_RNA) where: Base-Base interactions energy: -55.016 where: short stacking energy: -31.982 Base-Backbone interact. energy: 0.658 local terms energy: -80.353663 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: 2.464 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -109.786670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.786670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.786670 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -30.875 Base-Backbone interact. energy: 0.842 local terms energy: -76.647301 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.323 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -410.717220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.717220 (E_RNA) where: Base-Base interactions energy: -275.065 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.196 local terms energy: -135.456254 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -405.466654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.466654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.466654 (E_RNA) where: Base-Base interactions energy: -282.885 where: short stacking energy: -124.634 Base-Backbone interact. energy: -0.029 local terms energy: -122.551979 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -395.200815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.200815 (E_RNA) where: Base-Base interactions energy: -272.241 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.569 local terms energy: -122.390556 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -32.679 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -359.438798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438798 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.193 local terms energy: -112.487489 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -28.639 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: 431 Temperature: 1.100000 Total energy: -349.224483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224483 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.079 local terms energy: -110.486588 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -347.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.835653 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -90.541 Base-Backbone interact. energy: -0.030 local terms energy: -105.314062 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -308.637483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.637483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.637483 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -83.876 Base-Backbone interact. energy: 0.212 local terms energy: -99.298330 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -133.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.902894 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -32.204 Base-Backbone interact. energy: -1.111 local terms energy: -95.115843 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -120.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.412624 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -39.887 Base-Backbone interact. energy: -0.836 local terms energy: -79.689989 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -122.206879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.206879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.206879 (E_RNA) where: Base-Base interactions energy: -53.011 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.995 local terms energy: -68.201072 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -394.833911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833911 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.052 local terms energy: -128.636385 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -405.245152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.245152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.245152 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -111.270 Base-Backbone interact. energy: -1.173 local terms energy: -128.412009 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.207 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -381.920333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920333 (E_RNA) where: Base-Base interactions energy: -258.401 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.082 local terms energy: -123.437453 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -365.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333985 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.372 local terms energy: -116.249394 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -350.376010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376010 (E_RNA) where: Base-Base interactions energy: -236.769 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.047 local terms energy: -113.560187 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -342.234916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.234916 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.745 local terms energy: -104.783583 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -322.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.741842 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.380 local terms energy: -110.684665 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -153.658640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.658640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.658640 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.281 local terms energy: -84.873138 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.468 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -119.276402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.276402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.276402 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -34.790 Base-Backbone interact. energy: 0.291 local terms energy: -79.941032 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: 0.157 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -113.906545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906545 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.433 local terms energy: -72.482571 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -3.956 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: 433 Temperature: 0.900000 Total energy: -394.486716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.486716 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.074 local terms energy: -131.389820 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.401 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -385.779222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.779222 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.125 local terms energy: -126.269221 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -381.065717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.065717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065717 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.148 local terms energy: -114.920832 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -30.734 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -381.272516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.272516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272516 (E_RNA) where: Base-Base interactions energy: -266.092 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.402 local terms energy: -114.778026 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.127 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -342.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065787 (E_RNA) where: Base-Base interactions energy: -233.250 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.359 local terms energy: -108.456805 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -30.594 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -347.252184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.252184 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.750 local terms energy: -107.141350 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -337.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.669388 (E_RNA) where: Base-Base interactions energy: -222.824 where: short stacking energy: -88.880 Base-Backbone interact. energy: 0.337 local terms energy: -115.182276 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -136.030206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.030206 (E_RNA) where: Base-Base interactions energy: -58.286 where: short stacking energy: -40.636 Base-Backbone interact. energy: -0.185 local terms energy: -77.559152 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -130.413069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.413069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.413069 (E_RNA) where: Base-Base interactions energy: -57.805 where: short stacking energy: -28.043 Base-Backbone interact. energy: -1.480 local terms energy: -71.128084 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.182416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.182416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.182416 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -29.860 Base-Backbone interact. energy: -0.176 local terms energy: -65.714810 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -408.035269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.035269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.035269 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.122 local terms energy: -130.482048 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -38.128 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -403.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.434949 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.001 local terms energy: -138.926203 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -382.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.925812 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.800 local terms energy: -118.153695 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -379.481786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.481786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.481786 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.057 local terms energy: -127.087146 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -369.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663408 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.025 local terms energy: -120.571631 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.796 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -340.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271873 (E_RNA) where: Base-Base interactions energy: -231.236 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.250 local terms energy: -108.785821 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -29.311 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -329.285694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285694 (E_RNA) where: Base-Base interactions energy: -218.805 where: short stacking energy: -99.479 Base-Backbone interact. energy: 3.170 local terms energy: -113.650318 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -132.917400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.917400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.917400 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -47.923 Base-Backbone interact. energy: 1.057 local terms energy: -81.506068 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -120.531316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.531316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.531316 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -33.337 Base-Backbone interact. energy: 0.280 local terms energy: -70.472661 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -114.620208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.620208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.620208 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.365 local terms energy: -73.357710 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -409.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.327425 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.010 local terms energy: -128.086006 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -39.534 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -394.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977535 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.690 local terms energy: -122.792498 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -36.684 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -391.031210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031210 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.472 local terms energy: -126.605362 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -36.738 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -394.691002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.691002 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.268 local terms energy: -125.392977 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -371.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356933 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -115.308 Base-Backbone interact. energy: 0.030 local terms energy: -111.062730 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -34.423 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -339.740302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740302 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.321 local terms energy: -114.444829 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.523 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -339.537174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.537174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.537174 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.392 local terms energy: -100.072684 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -27.468 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -138.660365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.660365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.660365 (E_RNA) where: Base-Base interactions energy: -54.866 where: short stacking energy: -42.685 Base-Backbone interact. energy: -0.377 local terms energy: -83.417808 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -107.899474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.899474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899474 (E_RNA) where: Base-Base interactions energy: -28.482 where: short stacking energy: -29.559 Base-Backbone interact. energy: -0.176 local terms energy: -79.241488 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -127.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.353975 (E_RNA) where: Base-Base interactions energy: -56.842 where: short stacking energy: -42.627 Base-Backbone interact. energy: -0.648 local terms energy: -69.864038 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -1.230 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -409.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.930700 (E_RNA) where: Base-Base interactions energy: -274.760 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.028 local terms energy: -135.142237 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -403.930097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.930097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.930097 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -116.256 Base-Backbone interact. energy: 2.623 local terms energy: -133.219564 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.293 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: 436 Temperature: 1.000000 Total energy: -389.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025230 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.058 local terms energy: -131.448590 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -365.522523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.522523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522523 (E_RNA) where: Base-Base interactions energy: -252.950 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.103 local terms energy: -112.469493 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -342.967024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.967024 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.216 local terms energy: -110.324571 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -374.386938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.386938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.386938 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -109.478 Base-Backbone interact. energy: -0.452 local terms energy: -110.355998 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.537 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -307.640314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.640314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640314 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -84.414 Base-Backbone interact. energy: 0.353 local terms energy: -92.933617 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -18.799 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -129.424871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.424871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.424871 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -40.484 Base-Backbone interact. energy: 0.530 local terms energy: -86.172196 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -2.467 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -137.354629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.354629 (E_RNA) where: Base-Base interactions energy: -55.736 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.203 local terms energy: -81.414745 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.227 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -112.195843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.195843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.195843 (E_RNA) where: Base-Base interactions energy: -36.825 where: short stacking energy: -31.704 Base-Backbone interact. energy: -1.053 local terms energy: -74.317487 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -415.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.710135 (E_RNA) where: Base-Base interactions energy: -277.649 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.153 local terms energy: -137.908405 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -39.608 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -392.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667666 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.026 local terms energy: -122.299600 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -37.315 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: 437 Temperature: 1.000000 Total energy: -385.725028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.725028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725028 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.365 local terms energy: -123.036747 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -357.474445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.474445 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -92.692 Base-Backbone interact. energy: -1.442 local terms energy: -110.309994 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -337.042329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.042329 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -91.147 Base-Backbone interact. energy: -1.490 local terms energy: -107.829203 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -366.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.161521 (E_RNA) where: Base-Base interactions energy: -248.908 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.010 local terms energy: -117.243480 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -339.848053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848053 (E_RNA) where: Base-Base interactions energy: -234.947 where: short stacking energy: -102.614 Base-Backbone interact. energy: 1.245 local terms energy: -106.145465 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -138.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.758661 (E_RNA) where: Base-Base interactions energy: -62.915 where: short stacking energy: -42.851 Base-Backbone interact. energy: 0.364 local terms energy: -76.207890 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -117.353258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.353258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.353258 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -37.709 Base-Backbone interact. energy: -1.069 local terms energy: -73.194114 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -123.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.710016 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -31.688 Base-Backbone interact. energy: -1.188 local terms energy: -78.464556 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -403.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.834035 (E_RNA) where: Base-Base interactions energy: -275.812 where: short stacking energy: -119.150 Base-Backbone interact. energy: -1.485 local terms energy: -126.537588 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.231 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -402.924507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.924507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.924507 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -118.719 Base-Backbone interact. energy: -1.031 local terms energy: -131.794196 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -38.595 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -380.435382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.435382 (E_RNA) where: Base-Base interactions energy: -263.739 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.014 local terms energy: -116.682756 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -389.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.599713 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.080 local terms energy: -119.509929 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -37.187 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -371.549208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.549208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.549208 (E_RNA) where: Base-Base interactions energy: -255.488 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.146 local terms energy: -115.914591 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -30.568 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -326.246647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246647 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -89.738 Base-Backbone interact. energy: -1.900 local terms energy: -110.428603 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -22.523 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -339.512952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.512952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512952 (E_RNA) where: Base-Base interactions energy: -223.260 where: short stacking energy: -82.650 Base-Backbone interact. energy: -0.520 local terms energy: -115.733179 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -33.155 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -121.646252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.646252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.646252 (E_RNA) where: Base-Base interactions energy: -40.714 where: short stacking energy: -40.714 Base-Backbone interact. energy: -0.240 local terms energy: -80.691509 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -9.769 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -123.519937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.519937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.519937 (E_RNA) where: Base-Base interactions energy: -41.308 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.269 local terms energy: -81.942436 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.166198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.166198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.166198 (E_RNA) where: Base-Base interactions energy: -43.535 where: short stacking energy: -43.535 Base-Backbone interact. energy: 0.145 local terms energy: -78.776395 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -414.596434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.596434 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -120.675 Base-Backbone interact. energy: -0.004 local terms energy: -137.102452 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -38.162 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -395.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.573534 (E_RNA) where: Base-Base interactions energy: -281.821 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.184 local terms energy: -113.568998 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -370.309753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309753 (E_RNA) where: Base-Base interactions energy: -241.177 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.296 local terms energy: -128.836941 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -375.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.909111 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.190 local terms energy: -114.565145 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -363.057533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057533 (E_RNA) where: Base-Base interactions energy: -235.112 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.592 local terms energy: -127.353034 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.873 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -326.203302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.203302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.203302 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.223 local terms energy: -106.573414 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -335.332550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332550 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.322 local terms energy: -121.078023 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -130.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.925843 (E_RNA) where: Base-Base interactions energy: -52.179 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.655 local terms energy: -78.091542 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -11.160 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -123.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.381024 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -31.944 Base-Backbone interact. energy: 1.693 local terms energy: -64.428263 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: 4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -115.735727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.735727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.735727 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -31.482 Base-Backbone interact. energy: 3.593 local terms energy: -75.056992 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -17.176 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -402.443879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.443879 (E_RNA) where: Base-Base interactions energy: -279.882 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.009 local terms energy: -122.552827 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.224 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: 440 Temperature: 0.950000 Total energy: -382.220128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.220128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220128 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -103.852 Base-Backbone interact. energy: -1.257 local terms energy: -121.528747 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -398.982994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.982994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.982994 (E_RNA) where: Base-Base interactions energy: -275.574 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.247 local terms energy: -123.162303 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -369.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044472 (E_RNA) where: Base-Base interactions energy: -251.189 where: short stacking energy: -107.859 Base-Backbone interact. energy: 1.582 local terms energy: -119.437879 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.589 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -325.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876105 (E_RNA) where: Base-Base interactions energy: -215.982 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.285 local terms energy: -109.610033 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -22.146 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -333.438638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.438638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.438638 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.315 local terms energy: -111.650621 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -328.207908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.207908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.207908 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.260 local terms energy: -109.018749 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -134.257895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.257895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.257895 (E_RNA) where: Base-Base interactions energy: -54.818 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.766 local terms energy: -78.673041 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -131.279071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.279071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.279071 (E_RNA) where: Base-Base interactions energy: -63.341 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.678 local terms energy: -67.259582 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -115.281634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.281634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.281634 (E_RNA) where: Base-Base interactions energy: -47.088 where: short stacking energy: -39.972 Base-Backbone interact. energy: -1.049 local terms energy: -67.145191 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -404.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.441597 (E_RNA) where: Base-Base interactions energy: -279.964 where: short stacking energy: -113.418 Base-Backbone interact. energy: 0.283 local terms energy: -124.760370 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -38.199 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -394.989589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.989589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989589 (E_RNA) where: Base-Base interactions energy: -272.940 where: short stacking energy: -107.880 Base-Backbone interact. energy: 0.230 local terms energy: -122.280285 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -28.776 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -395.535309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535309 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.253 local terms energy: -125.789998 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -367.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693323 (E_RNA) where: Base-Base interactions energy: -251.149 where: short stacking energy: -99.778 Base-Backbone interact. energy: 0.011 local terms energy: -116.555664 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -350.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.706136 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -108.864 Base-Backbone interact. energy: 0.624 local terms energy: -107.286214 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -299.355699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.355699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355699 (E_RNA) where: Base-Base interactions energy: -186.829 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.627 local terms energy: -111.899763 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -22.272 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -341.238015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.238015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.238015 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.975 local terms energy: -117.798914 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -26.530 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -127.261941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.261941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.261941 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -26.395 Base-Backbone interact. energy: -0.325 local terms energy: -72.901496 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.729 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -111.027384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.027384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.027384 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -44.255 Base-Backbone interact. energy: -0.132 local terms energy: -64.586884 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -5.002 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -102.995911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.995911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.995911 (E_RNA) where: Base-Base interactions energy: -32.624 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.284 local terms energy: -70.088165 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -412.451109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.451109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.451109 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -108.953 Base-Backbone interact. energy: 0.748 local terms energy: -125.012434 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -400.508007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.508007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.508007 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.059 local terms energy: -126.084714 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -392.381107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.381107 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.214 local terms energy: -121.024650 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -387.495911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.495911 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.011 local terms energy: -121.921215 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.037 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -343.780888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.780888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780888 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -106.360 Base-Backbone interact. energy: 0.109 local terms energy: -118.060066 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -33.129 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -296.546894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.546894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.546894 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.267 local terms energy: -98.876052 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -11.217 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -333.725207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.725207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.725207 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -98.905 Base-Backbone interact. energy: -1.060 local terms energy: -103.429098 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -125.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.556966 (E_RNA) where: Base-Base interactions energy: -58.104 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.254 local terms energy: -67.198603 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -123.886272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886272 (E_RNA) where: Base-Base interactions energy: -47.490 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.217 local terms energy: -76.179554 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.519 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -101.416016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.416016 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.239 local terms energy: -73.272551 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: 5.867 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: 443 Temperature: 0.900000 Total energy: -399.579808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579808 (E_RNA) where: Base-Base interactions energy: -277.467 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.583 local terms energy: -121.529842 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -28.547 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: 443 Temperature: 0.950000 Total energy: -397.628301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628301 (E_RNA) where: Base-Base interactions energy: -267.747 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.033 local terms energy: -129.848833 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -396.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.516032 (E_RNA) where: Base-Base interactions energy: -263.177 where: short stacking energy: -108.361 Base-Backbone interact. energy: 0.097 local terms energy: -133.436275 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.916 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -385.842593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842593 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.346 local terms energy: -117.060601 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -353.493616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.493616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.493616 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.449 local terms energy: -102.911367 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -362.294338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.294338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.294338 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.271 local terms energy: -116.481048 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -295.792108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.792108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.792108 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -89.132 Base-Backbone interact. energy: -1.290 local terms energy: -88.894427 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -134.738273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.738273 (E_RNA) where: Base-Base interactions energy: -46.433 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.207 local terms energy: -88.097786 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -10.063 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -126.140599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.140599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.140599 (E_RNA) where: Base-Base interactions energy: -41.647 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.245 local terms energy: -84.248640 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -108.429470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429470 (E_RNA) where: Base-Base interactions energy: -36.953 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.256 local terms energy: -71.220776 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -7.554 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -403.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043076 (E_RNA) where: Base-Base interactions energy: -281.582 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.034 local terms energy: -121.427049 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -381.893591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.893591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893591 (E_RNA) where: Base-Base interactions energy: -271.875 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.281 local terms energy: -109.737203 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.314 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -394.196276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.196276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.196276 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -116.105 Base-Backbone interact. energy: 0.031 local terms energy: -124.819289 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -375.112922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112922 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.267 local terms energy: -122.038371 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -33.753 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -384.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666415 (E_RNA) where: Base-Base interactions energy: -259.470 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.005 local terms energy: -125.190717 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -34.515 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -338.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939112 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.039 local terms energy: -102.732001 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -326.060053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.060053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060053 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.118 local terms energy: -107.799697 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -33.103 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -145.855590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.855590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.855590 (E_RNA) where: Base-Base interactions energy: -59.790 where: short stacking energy: -42.671 Base-Backbone interact. energy: -0.126 local terms energy: -85.939649 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -127.981310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.981310 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -38.781 Base-Backbone interact. energy: 0.854 local terms energy: -79.935217 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -109.999427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.999427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.999427 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -16.688 Base-Backbone interact. energy: 2.523 local terms energy: -70.861461 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -409.837093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.837093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.837093 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.140 local terms energy: -127.759805 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -410.493388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.493388 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.338 local terms energy: -134.473965 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -361.456156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456156 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.373 local terms energy: -103.791045 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -385.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.007221 (E_RNA) where: Base-Base interactions energy: -250.815 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.740 local terms energy: -133.452116 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -372.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.001708 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.290 local terms energy: -119.479813 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -32.617 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -326.148180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.148180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148180 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.937 local terms energy: -108.668014 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -305.062860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.062860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.062860 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -82.395 Base-Backbone interact. energy: 1.145 local terms energy: -97.766146 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.879 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -141.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.270728 (E_RNA) where: Base-Base interactions energy: -65.469 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.270 local terms energy: -75.532197 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -123.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.071444 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -32.980 Base-Backbone interact. energy: 2.061 local terms energy: -78.962284 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -107.075940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075940 (E_RNA) where: Base-Base interactions energy: -27.829 where: short stacking energy: -18.054 Base-Backbone interact. energy: -0.574 local terms energy: -78.673422 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -407.689301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.689301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.689301 (E_RNA) where: Base-Base interactions energy: -280.654 where: short stacking energy: -114.378 Base-Backbone interact. energy: 0.108 local terms energy: -127.142922 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -402.108601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.108601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108601 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.439 local terms energy: -127.565534 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -36.519 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -383.662758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.662758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.662758 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.073 local terms energy: -131.253492 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -362.659257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659257 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.213 local terms energy: -120.169669 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -34.566 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -359.401533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.401533 (E_RNA) where: Base-Base interactions energy: -244.987 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.688 local terms energy: -113.726195 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -30.400 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: 446 Temperature: 1.150000 Total energy: -318.890714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.890714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.890714 (E_RNA) where: Base-Base interactions energy: -210.655 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.098 local terms energy: -108.137498 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -318.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.042306 (E_RNA) where: Base-Base interactions energy: -217.614 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.165 local terms energy: -100.263116 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -145.191527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.191527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.191527 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -59.186 Base-Backbone interact. energy: -0.043 local terms energy: -85.355791 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -129.193002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.193002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.193002 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -33.098 Base-Backbone interact. energy: 0.029 local terms energy: -80.290333 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -132.165640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.165640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.165640 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -52.061 Base-Backbone interact. energy: -0.547 local terms energy: -71.428092 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.516 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -411.934656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.934656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.934656 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.069 local terms energy: -132.358617 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -402.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908867 (E_RNA) where: Base-Base interactions energy: -280.564 where: short stacking energy: -110.457 Base-Backbone interact. energy: -0.425 local terms energy: -121.919985 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.085732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085732 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.002 local terms energy: -127.046702 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -384.006134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.006134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.006134 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.002 local terms energy: -123.019685 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -366.790127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.790127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.790127 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.436 local terms energy: -109.096944 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -31.325 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -311.457537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457537 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.774 local terms energy: -105.057042 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -316.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749445 (E_RNA) where: Base-Base interactions energy: -208.630 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.563 local terms energy: -107.556513 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -15.390 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -136.730423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.730423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.730423 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -29.420 Base-Backbone interact. energy: -1.231 local terms energy: -61.889477 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: 5.238 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -120.613471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.613471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.613471 (E_RNA) where: Base-Base interactions energy: -40.921 where: short stacking energy: -34.986 Base-Backbone interact. energy: -0.537 local terms energy: -79.155426 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -129.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068830 (E_RNA) where: Base-Base interactions energy: -60.602 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.357 local terms energy: -68.110628 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -0.399 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -403.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.359494 (E_RNA) where: Base-Base interactions energy: -274.229 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.039 local terms energy: -129.091579 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -388.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304177 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -113.969 Base-Backbone interact. energy: -1.116 local terms energy: -121.644084 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -379.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.970493 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.481 local terms energy: -116.547788 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -375.058103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.058103 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.380 local terms energy: -127.416347 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -371.399902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.399902 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.092 local terms energy: -112.091884 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -324.011509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.011509 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.156 local terms energy: -109.791584 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -287.584307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.584307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.584307 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -79.971 Base-Backbone interact. energy: -1.131 local terms energy: -96.882004 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -18.878 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -119.987823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.987823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.987823 (E_RNA) where: Base-Base interactions energy: -44.706 where: short stacking energy: -46.306 Base-Backbone interact. energy: 1.501 local terms energy: -76.783080 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -137.966295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.966295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966295 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -18.786 Base-Backbone interact. energy: -0.967 local terms energy: -84.101501 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.322 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -106.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341363 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.387 local terms energy: -74.040022 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -404.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107499 (E_RNA) where: Base-Base interactions energy: -277.004 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.110 local terms energy: -126.993821 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -386.351867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351867 (E_RNA) where: Base-Base interactions energy: -267.864 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.006 local terms energy: -118.481628 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -375.957562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.957562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.957562 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.004 local terms energy: -115.374298 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -371.351777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.351777 (E_RNA) where: Base-Base interactions energy: -250.724 where: short stacking energy: -111.332 Base-Backbone interact. energy: 0.723 local terms energy: -121.350780 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -37.171 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -353.872833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.872833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872833 (E_RNA) where: Base-Base interactions energy: -238.243 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.026 local terms energy: -115.603802 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -337.334532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.334532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.334532 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.251 local terms energy: -109.729259 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -307.240981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.240981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.240981 (E_RNA) where: Base-Base interactions energy: -201.823 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.792 local terms energy: -104.625792 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -20.281 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -199.675048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675048 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -66.481 Base-Backbone interact. energy: 1.000 local terms energy: -77.553983 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -128.224548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.224548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.224548 (E_RNA) where: Base-Base interactions energy: -37.479 where: short stacking energy: -35.536 Base-Backbone interact. energy: 0.199 local terms energy: -90.945009 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -131.352208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.352208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.352208 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -51.126 Base-Backbone interact. energy: 1.177 local terms energy: -80.035036 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -406.395694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.395694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.395694 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.008 local terms energy: -132.459595 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -406.874337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.874337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.874337 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.062 local terms energy: -125.060611 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.162822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.162822 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.458 local terms energy: -115.224025 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -372.198484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198484 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -108.037 Base-Backbone interact. energy: 0.260 local terms energy: -118.330895 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -35.670 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -347.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692869 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.505 local terms energy: -110.778153 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -358.659682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.659682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.659682 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.197 local terms energy: -119.388624 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.534 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -291.261620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.261620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261620 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.389 local terms energy: -100.561038 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -227.282532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.282532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.282532 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.630 local terms energy: -93.935757 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -18.554 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -132.510677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.510677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.510677 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.512 local terms energy: -75.490757 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.162151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.162151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.162151 (E_RNA) where: Base-Base interactions energy: -33.079 where: short stacking energy: -32.127 Base-Backbone interact. energy: -0.254 local terms energy: -78.828944 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -4.956 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -406.757075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757075 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.847 local terms energy: -131.400877 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -38.390 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: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053362 (E_RNA) where: Base-Base interactions energy: -261.127 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.818 local terms energy: -122.108189 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -389.724643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724643 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.122 local terms energy: -120.117702 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -369.764377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764377 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.211 local terms energy: -124.018815 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -29.572 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -379.562257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.562257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.562257 (E_RNA) where: Base-Base interactions energy: -252.415 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.496 local terms energy: -126.651249 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -34.468 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: 451 Temperature: 1.150000 Total energy: -359.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.034679 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.722 local terms energy: -97.771288 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -286.627195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627195 (E_RNA) where: Base-Base interactions energy: -194.148 where: short stacking energy: -80.742 Base-Backbone interact. energy: 0.832 local terms energy: -93.311055 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -218.980988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980988 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.297 local terms energy: -83.328171 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -116.295130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.295130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.295130 (E_RNA) where: Base-Base interactions energy: -30.047 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.195 local terms energy: -86.052832 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -113.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.980747 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.004 local terms energy: -79.231371 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -2.733 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -414.944027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.944027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.944027 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.722 local terms energy: -128.703753 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -374.414737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414737 (E_RNA) where: Base-Base interactions energy: -258.251 where: short stacking energy: -95.223 Base-Backbone interact. energy: 0.114 local terms energy: -116.278295 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -26.780 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -391.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.565930 (E_RNA) where: Base-Base interactions energy: -273.781 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.040 local terms energy: -117.745691 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -379.529880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529880 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.037 local terms energy: -119.814873 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -34.673 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -349.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335432 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.658 local terms energy: -105.859039 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -356.579475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.579475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.579475 (E_RNA) where: Base-Base interactions energy: -232.271 where: short stacking energy: -96.377 Base-Backbone interact. energy: -0.587 local terms energy: -123.721181 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -34.677 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: 452 Temperature: 1.200000 Total energy: -291.976201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.976201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.976201 (E_RNA) where: Base-Base interactions energy: -203.402 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.340 local terms energy: -88.914293 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -210.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317557 (E_RNA) where: Base-Base interactions energy: -124.755 where: short stacking energy: -68.438 Base-Backbone interact. energy: 0.361 local terms energy: -85.923156 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -126.689768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.689768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.689768 (E_RNA) where: Base-Base interactions energy: -54.243 where: short stacking energy: -48.105 Base-Backbone interact. energy: 0.237 local terms energy: -72.683410 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -106.252941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.252941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.252941 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -26.894 Base-Backbone interact. energy: 1.998 local terms energy: -72.673935 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: 2.842 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) out arg RESULTS//1/random-13215af2_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -396.543471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.543471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543471 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.130 local terms energy: -133.980474 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -36.791 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -394.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.055880 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.277 local terms energy: -120.528919 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -376.065779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.065779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065779 (E_RNA) where: Base-Base interactions energy: -255.946 where: short stacking energy: -98.751 Base-Backbone interact. energy: 0.881 local terms energy: -121.000859 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -28.562 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -349.403124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.403124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403124 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.636 local terms energy: -113.883596 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -28.478 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -376.210712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.210712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210712 (E_RNA) where: Base-Base interactions energy: -253.346 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.536 local terms energy: -122.328948 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -336.714512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714512 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.447 local terms energy: -103.325984 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -317.375813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.375813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375813 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.984 local terms energy: -103.259290 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -214.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.369753 (E_RNA) where: Base-Base interactions energy: -120.507 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.928 local terms energy: -92.934926 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -116.878403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.878403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.878403 (E_RNA) where: Base-Base interactions energy: -48.925 where: short stacking energy: -48.925 Base-Backbone interact. energy: -0.138 local terms energy: -67.815168 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -2.800 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -114.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.487237 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -18.112 Base-Backbone interact. energy: -0.239 local terms energy: -87.909174 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: 1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE