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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/14019_3_UTR-a35fdb78/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-a35fdb78/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -183.299368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.299368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.299368 (E_RNA) where: Base-Base interactions energy: -85.071 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.152 local terms energy: -98.380466 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -24.752 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: 2 Temperature: 0.950000 Total energy: -178.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464186 (E_RNA) where: Base-Base interactions energy: -97.790 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.995 local terms energy: -79.678856 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -163.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.448263 (E_RNA) where: Base-Base interactions energy: -81.422 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.154 local terms energy: -81.872238 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -16.512 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -140.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708740 (E_RNA) where: Base-Base interactions energy: -60.367 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.169 local terms energy: -80.172297 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -140.068406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.068406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.068406 (E_RNA) where: Base-Base interactions energy: -76.701 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.924 local terms energy: -62.443340 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -134.332578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.332578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.332578 (E_RNA) where: Base-Base interactions energy: -58.303 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.245 local terms energy: -75.784466 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -145.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.309221 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.697 local terms energy: -59.427857 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -144.918544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.918544 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.081 local terms energy: -62.881574 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.979 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -104.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.870212 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -103.414841 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -104.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.870212 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -103.414841 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -184.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.916594 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.764 local terms energy: -103.430234 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -15.974 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -186.950014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.950014 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.252 local terms energy: -84.578685 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -166.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.342886 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.001 local terms energy: -93.485560 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -182.898671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.898671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.898671 (E_RNA) where: Base-Base interactions energy: -104.840 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.792 local terms energy: -77.266180 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -146.156175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.156175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.156175 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.302 local terms energy: -74.171431 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -135.853507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.853507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.853507 (E_RNA) where: Base-Base interactions energy: -58.650 where: short stacking energy: -55.638 Base-Backbone interact. energy: 1.042 local terms energy: -78.246046 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -157.356504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356504 (E_RNA) where: Base-Base interactions energy: -82.755 where: short stacking energy: -52.602 Base-Backbone interact. energy: -0.039 local terms energy: -74.562684 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -148.695358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.695358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.695358 (E_RNA) where: Base-Base interactions energy: -86.429 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.056 local terms energy: -62.210317 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -100.367697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.367697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.367697 (E_RNA) where: Base-Base interactions energy: -42.628 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.538 local terms energy: -57.201042 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -105.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.330950 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -38.471 Base-Backbone interact. energy: -0.592 local terms energy: -56.889847 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.172 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -229.677602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677602 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -89.199 Base-Backbone interact. energy: 1.751 local terms energy: -78.143490 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -20.935 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -184.907529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.907529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.907529 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.118 local terms energy: -87.916095 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.277 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -225.966331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966331 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.003 local terms energy: -93.217288 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -191.182348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.182348 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.605 local terms energy: -76.306064 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -145.589402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.589402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.589402 (E_RNA) where: Base-Base interactions energy: -78.276 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.611 local terms energy: -66.702746 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -128.215419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.215419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.215419 (E_RNA) where: Base-Base interactions energy: -63.467 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.471 local terms energy: -64.277651 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -160.408461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.408461 (E_RNA) where: Base-Base interactions energy: -89.043 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.692 local terms energy: -70.672977 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -2.793 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -146.155228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.155228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.155228 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.104 local terms energy: -64.293551 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -107.588746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.588746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.588746 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.765 local terms energy: -60.330162 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: 0.925 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -99.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524595 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.175 local terms energy: -56.936028 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -6.073 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -237.346686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346686 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.063 local terms energy: -90.594502 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -256.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.619489 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -85.546 Base-Backbone interact. energy: 0.915 local terms energy: -95.528654 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.936 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -154.205432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.205432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.205432 (E_RNA) where: Base-Base interactions energy: -68.446 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.032 local terms energy: -85.727571 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -201.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.363859 (E_RNA) where: Base-Base interactions energy: -108.935 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.133 local terms energy: -92.296096 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -164.828215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.828215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.828215 (E_RNA) where: Base-Base interactions energy: -86.124 where: short stacking energy: -57.587 Base-Backbone interact. energy: 1.207 local terms energy: -79.911181 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -174.927971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.927971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.927971 (E_RNA) where: Base-Base interactions energy: -116.651 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.260 local terms energy: -58.017143 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -146.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.847993 (E_RNA) where: Base-Base interactions energy: -79.198 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.618 local terms energy: -67.031890 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -141.197696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.197696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.197696 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -39.780 Base-Backbone interact. energy: 2.585 local terms energy: -64.591049 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -104.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.333596 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -29.470 Base-Backbone interact. energy: -1.880 local terms energy: -60.615572 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -9.046 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -104.362957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362957 (E_RNA) where: Base-Base interactions energy: -40.676 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.094 local terms energy: -63.593129 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -5.139 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -265.953948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.953948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.953948 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.027 local terms energy: -87.480256 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890528 (E_RNA) where: Base-Base interactions energy: -155.669 where: short stacking energy: -81.155 Base-Backbone interact. energy: -1.404 local terms energy: -90.816847 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -20.684 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -218.363268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.363268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363268 (E_RNA) where: Base-Base interactions energy: -125.130 where: short stacking energy: -82.876 Base-Backbone interact. energy: 0.349 local terms energy: -93.581835 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -201.694323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.694323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.694323 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -41.965 Base-Backbone interact. energy: -1.630 local terms energy: -70.067747 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -15.601 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -199.702185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702185 (E_RNA) where: Base-Base interactions energy: -123.084 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.255 local terms energy: -76.362666 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -176.514513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.514513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.514513 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -64.283 Base-Backbone interact. energy: -0.313 local terms energy: -81.911201 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -10.995 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -187.138793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.138793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.138793 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.093 local terms energy: -78.538469 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -118.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.904727 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.639 local terms energy: -60.918333 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -102.132805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.132805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.132805 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -40.476 Base-Backbone interact. energy: -0.068 local terms energy: -61.588991 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -3.664 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -110.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.710949 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -41.926 Base-Backbone interact. energy: 0.574 local terms energy: -64.785441 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -270.596887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596887 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -79.439 Base-Backbone interact. energy: 0.075 local terms energy: -98.840029 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -249.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.887372 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.237 local terms energy: -86.942992 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -23.990 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -208.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.096329 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -80.450 Base-Backbone interact. energy: 1.880 local terms energy: -87.325622 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -17.829 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -223.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998036 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.412 local terms energy: -94.406552 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -212.498205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.498205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498205 (E_RNA) where: Base-Base interactions energy: -128.517 where: short stacking energy: -71.453 Base-Backbone interact. energy: 0.099 local terms energy: -84.079739 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -204.240706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.240706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240706 (E_RNA) where: Base-Base interactions energy: -116.425 where: short stacking energy: -68.840 Base-Backbone interact. energy: -0.072 local terms energy: -87.743637 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.167 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -144.427407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.427407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.427407 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.214 local terms energy: -60.014990 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -110.703074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.703074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.703074 (E_RNA) where: Base-Base interactions energy: -46.808 where: short stacking energy: -46.808 Base-Backbone interact. energy: 0.733 local terms energy: -64.627475 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -1.892 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -113.059489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.059489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.059489 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -36.839 Base-Backbone interact. energy: -0.020 local terms energy: -68.513195 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -11.701 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -132.919726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.919726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.919726 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.291 local terms energy: -67.994292 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -16.365 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -275.172889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172889 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.461 local terms energy: -90.860924 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -9.534 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -247.252608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252608 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.710 local terms energy: -83.359216 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -214.130984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.130984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.130984 (E_RNA) where: Base-Base interactions energy: -120.830 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.173 local terms energy: -93.128278 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -226.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.034679 (E_RNA) where: Base-Base interactions energy: -138.298 where: short stacking energy: -74.181 Base-Backbone interact. energy: 0.292 local terms energy: -88.029464 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -17.585 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -199.598420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.598420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.598420 (E_RNA) where: Base-Base interactions energy: -122.275 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.259 local terms energy: -77.064356 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -205.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.917146 (E_RNA) where: Base-Base interactions energy: -124.268 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.182 local terms energy: -81.467398 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -130.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.449142 (E_RNA) where: Base-Base interactions energy: -58.511 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.223 local terms energy: -71.715217 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -4.639 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -116.357416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.357416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.357416 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.057 local terms energy: -54.395454 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: 1.945 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.322448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.322448 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.275 local terms energy: -70.279910 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -93.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.876877 (E_RNA) where: Base-Base interactions energy: -30.703 where: short stacking energy: -30.703 Base-Backbone interact. energy: -0.163 local terms energy: -63.010389 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -281.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386762 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.771 local terms energy: -94.598394 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.111 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -269.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.756729 (E_RNA) where: Base-Base interactions energy: -185.616 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.144 local terms energy: -83.996626 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.090 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -187.689485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.689485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.689485 (E_RNA) where: Base-Base interactions energy: -106.361 where: short stacking energy: -63.496 Base-Backbone interact. energy: 1.710 local terms energy: -83.038128 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -249.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.392909 (E_RNA) where: Base-Base interactions energy: -155.118 where: short stacking energy: -70.871 Base-Backbone interact. energy: -0.146 local terms energy: -94.128877 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -19.373 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -204.478629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.478629 (E_RNA) where: Base-Base interactions energy: -122.092 where: short stacking energy: -74.740 Base-Backbone interact. energy: -1.181 local terms energy: -81.205823 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -19.573 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -207.998946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.998946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.998946 (E_RNA) where: Base-Base interactions energy: -122.898 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.077 local terms energy: -85.023368 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -121.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.396325 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.108 local terms energy: -59.187902 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -125.098071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098071 (E_RNA) where: Base-Base interactions energy: -58.328 where: short stacking energy: -56.324 Base-Backbone interact. energy: 0.837 local terms energy: -67.606704 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -112.726263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.726263 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -35.731 Base-Backbone interact. energy: 0.677 local terms energy: -58.786876 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -110.156747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.156747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.156747 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.064 local terms energy: -72.157845 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -284.805479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805479 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -85.730 Base-Backbone interact. energy: 0.533 local terms energy: -92.009883 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -271.639842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.639842 (E_RNA) where: Base-Base interactions energy: -169.717 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.312 local terms energy: -101.611212 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.897 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: 10 Temperature: 1.000000 Total energy: -246.311461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.311461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.311461 (E_RNA) where: Base-Base interactions energy: -154.148 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.338 local terms energy: -91.826069 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.098 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -188.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.971037 (E_RNA) where: Base-Base interactions energy: -101.964 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.164 local terms energy: -86.843745 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -200.390512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.390512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.390512 (E_RNA) where: Base-Base interactions energy: -125.750 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.354 local terms energy: -74.286720 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -212.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.373387 (E_RNA) where: Base-Base interactions energy: -127.423 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.091 local terms energy: -84.859071 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -22.687 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -128.824798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.824798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.824798 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.117 local terms energy: -72.626406 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -9.475 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -130.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.088668 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -53.658 Base-Backbone interact. energy: 0.374 local terms energy: -64.853944 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -103.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.238540 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.323 local terms energy: -65.083597 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -112.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.737453 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.820 local terms energy: -66.630950 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -279.872944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.872944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872944 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -81.194 Base-Backbone interact. energy: -0.094 local terms energy: -99.633316 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -256.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.576015 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.326 local terms energy: -88.261473 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -259.059297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.059297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.059297 (E_RNA) where: Base-Base interactions energy: -174.445 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.957 local terms energy: -83.657587 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -232.411785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411785 (E_RNA) where: Base-Base interactions energy: -148.721 where: short stacking energy: -67.920 Base-Backbone interact. energy: 0.350 local terms energy: -84.040907 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.483179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483179 (E_RNA) where: Base-Base interactions energy: -96.177 where: short stacking energy: -56.326 Base-Backbone interact. energy: 1.277 local terms energy: -89.583046 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -10.449 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -221.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.120427 (E_RNA) where: Base-Base interactions energy: -127.059 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.049 local terms energy: -94.011949 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -141.443338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.443338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.443338 (E_RNA) where: Base-Base interactions energy: -76.550 where: short stacking energy: -43.568 Base-Backbone interact. energy: 0.944 local terms energy: -65.836618 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -139.566832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.566832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.566832 (E_RNA) where: Base-Base interactions energy: -59.571 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.075 local terms energy: -79.921373 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.148151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.148151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.148151 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -36.281 Base-Backbone interact. energy: 1.083 local terms energy: -62.439806 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -111.883132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.883132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.883132 (E_RNA) where: Base-Base interactions energy: -49.623 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.030 local terms energy: -62.230357 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -8.501 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -280.356238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356238 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -75.966 Base-Backbone interact. energy: -2.039 local terms energy: -93.267673 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -270.423771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.423771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.423771 (E_RNA) where: Base-Base interactions energy: -178.967 where: short stacking energy: -83.272 Base-Backbone interact. energy: -0.676 local terms energy: -90.780873 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -249.292253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.292253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.292253 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.139 local terms energy: -91.453666 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -244.443070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443070 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.129 local terms energy: -92.009511 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -209.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.095489 (E_RNA) where: Base-Base interactions energy: -114.479 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.967 local terms energy: -93.649357 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -184.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.526872 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.015 local terms energy: -88.628772 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -16.029 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -132.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.573369 (E_RNA) where: Base-Base interactions energy: -70.659 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.285 local terms energy: -61.629443 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -1.268 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -189.741334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.741334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.741334 (E_RNA) where: Base-Base interactions energy: -118.152 where: short stacking energy: -57.891 Base-Backbone interact. energy: -0.374 local terms energy: -71.215947 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -117.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.973148 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.100 local terms energy: -70.533418 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -98.566806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.566806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566806 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -25.010 Base-Backbone interact. energy: 0.200 local terms energy: -48.811287 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -286.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.696590 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -78.015 Base-Backbone interact. energy: 1.628 local terms energy: -87.598859 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -269.384386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.384386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384386 (E_RNA) where: Base-Base interactions energy: -183.497 where: short stacking energy: -77.888 Base-Backbone interact. energy: -1.419 local terms energy: -84.468514 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -254.460710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.460710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.460710 (E_RNA) where: Base-Base interactions energy: -158.202 where: short stacking energy: -80.471 Base-Backbone interact. energy: -0.109 local terms energy: -96.149106 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -20.634 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -226.913103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.913103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.913103 (E_RNA) where: Base-Base interactions energy: -141.656 where: short stacking energy: -62.444 Base-Backbone interact. energy: -1.654 local terms energy: -83.603452 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -15.350 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -224.840908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.840908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.840908 (E_RNA) where: Base-Base interactions energy: -144.223 where: short stacking energy: -62.502 Base-Backbone interact. energy: 1.218 local terms energy: -81.836182 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -196.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.960875 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.101 local terms energy: -72.580230 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -119.420523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.420523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.420523 (E_RNA) where: Base-Base interactions energy: -50.567 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.242 local terms energy: -68.610863 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -207.442491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.442491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.442491 (E_RNA) where: Base-Base interactions energy: -140.741 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.609 local terms energy: -66.091938 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -111.150767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.150767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.150767 (E_RNA) where: Base-Base interactions energy: -42.429 where: short stacking energy: -21.774 Base-Backbone interact. energy: -0.430 local terms energy: -68.291779 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -2.410 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -106.118912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.118912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.118912 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.289 local terms energy: -68.483051 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -288.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.923969 (E_RNA) where: Base-Base interactions energy: -203.226 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.048 local terms energy: -85.650659 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -15.176 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: 14 Temperature: 0.950000 Total energy: -281.669565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.669565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.669565 (E_RNA) where: Base-Base interactions energy: -194.702 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.281 local terms energy: -86.686964 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -18.527 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -220.979541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.979541 (E_RNA) where: Base-Base interactions energy: -134.889 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.608 local terms energy: -85.482076 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -250.267916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.267916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.267916 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -71.527 Base-Backbone interact. energy: -0.067 local terms energy: -99.733374 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -192.394759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.394759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.394759 (E_RNA) where: Base-Base interactions energy: -107.967 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.516 local terms energy: -83.911141 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -226.049668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.049668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.049668 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.069 local terms energy: -74.776295 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -211.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.150218 (E_RNA) where: Base-Base interactions energy: -140.309 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.276 local terms energy: -70.564886 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -137.243830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.243830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.243830 (E_RNA) where: Base-Base interactions energy: -70.031 where: short stacking energy: -46.939 Base-Backbone interact. energy: 0.048 local terms energy: -67.260804 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.258 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -106.452226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.452226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452226 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -37.202 Base-Backbone interact. energy: 0.641 local terms energy: -66.744202 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -98.136086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.136086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.136086 (E_RNA) where: Base-Base interactions energy: -37.477 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.120 local terms energy: -60.538813 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -288.715179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.715179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.715179 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -76.974 Base-Backbone interact. energy: -0.135 local terms energy: -94.120448 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -281.038843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.038843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.038843 (E_RNA) where: Base-Base interactions energy: -180.156 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.999 local terms energy: -99.883728 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -234.488241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488241 (E_RNA) where: Base-Base interactions energy: -133.762 where: short stacking energy: -84.730 Base-Backbone interact. energy: -1.496 local terms energy: -99.229797 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.269 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -237.679527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.679527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.679527 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -65.258 Base-Backbone interact. energy: 0.488 local terms energy: -81.250385 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -12.432 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -192.945316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.945316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.945316 (E_RNA) where: Base-Base interactions energy: -114.365 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.192 local terms energy: -78.387870 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -231.227820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.227820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.227820 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.275 local terms energy: -79.109537 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -188.762996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.762996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.762996 (E_RNA) where: Base-Base interactions energy: -111.876 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.104 local terms energy: -76.783152 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -122.016401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016401 (E_RNA) where: Base-Base interactions energy: -48.665 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.118 local terms energy: -73.233398 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -5.192 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -107.535757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.535757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.535757 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.259 local terms energy: -71.005377 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -113.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.566905 (E_RNA) where: Base-Base interactions energy: -50.994 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.234 local terms energy: -62.339245 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -294.564973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.564973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.564973 (E_RNA) where: Base-Base interactions energy: -210.835 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.209 local terms energy: -83.521060 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -280.974551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.974551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.974551 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.326 local terms energy: -88.753654 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -245.580752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.580752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.580752 (E_RNA) where: Base-Base interactions energy: -158.267 where: short stacking energy: -71.759 Base-Backbone interact. energy: 1.438 local terms energy: -88.751118 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -16.585 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -223.503138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.503138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.503138 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.226 local terms energy: -80.339172 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -199.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.740144 (E_RNA) where: Base-Base interactions energy: -113.977 where: short stacking energy: -60.380 Base-Backbone interact. energy: -1.015 local terms energy: -84.748200 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -13.742 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -181.585772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.585772 (E_RNA) where: Base-Base interactions energy: -111.458 where: short stacking energy: -62.166 Base-Backbone interact. energy: 0.482 local terms energy: -70.610135 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -230.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.293532 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.168 local terms energy: -78.497604 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -107.509939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.509939 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.032 local terms energy: -66.976342 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -5.833 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -100.875228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.875228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.875228 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.185 local terms energy: -55.010078 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 1.110 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -180.458110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458110 (E_RNA) where: Base-Base interactions energy: -122.257 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.865 local terms energy: -57.335563 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -297.033360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.033360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033360 (E_RNA) where: Base-Base interactions energy: -205.270 where: short stacking energy: -79.360 Base-Backbone interact. energy: -0.106 local terms energy: -91.657033 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -285.582302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.582302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582302 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -88.926 Base-Backbone interact. energy: -2.266 local terms energy: -97.106381 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -240.795244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.795244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.795244 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.307 local terms energy: -77.760241 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -202.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.236311 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.140 local terms energy: -80.028255 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -242.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.407801 (E_RNA) where: Base-Base interactions energy: -150.618 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.451 local terms energy: -91.339357 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -315.861709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.861709 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.615 local terms energy: -96.682902 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -174.519749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.519749 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -44.582 Base-Backbone interact. energy: 1.665 local terms energy: -77.636868 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -9.543 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -128.853995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.853995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.853995 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.265 local terms energy: -57.724788 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -114.885130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.885130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.885130 (E_RNA) where: Base-Base interactions energy: -56.613 where: short stacking energy: -29.453 Base-Backbone interact. energy: 1.631 local terms energy: -59.902849 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -213.167083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.167083 (E_RNA) where: Base-Base interactions energy: -135.874 where: short stacking energy: -60.141 Base-Backbone interact. energy: 0.677 local terms energy: -77.969649 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -302.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.739404 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.631 local terms energy: -99.416782 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -292.274579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.274579 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.043 local terms energy: -91.905599 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -249.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.949979 (E_RNA) where: Base-Base interactions energy: -174.107 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.399 local terms energy: -75.443727 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -16.295 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -207.676626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.676626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.676626 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.807 local terms energy: -77.164021 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -334.743860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.743860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.743860 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.005 local terms energy: -101.035708 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -29.144 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -208.374530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374530 (E_RNA) where: Base-Base interactions energy: -121.077 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.316 local terms energy: -86.981068 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -243.062772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.062772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.062772 (E_RNA) where: Base-Base interactions energy: -172.090 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.330 local terms energy: -70.642934 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -152.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.739287 (E_RNA) where: Base-Base interactions energy: -101.378 where: short stacking energy: -42.155 Base-Backbone interact. energy: -0.505 local terms energy: -50.856927 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: 2.606 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -203.037079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.037079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.037079 (E_RNA) where: Base-Base interactions energy: -125.838 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.356 local terms energy: -76.843500 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -116.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.660570 (E_RNA) where: Base-Base interactions energy: -59.245 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.464 local terms energy: -56.951695 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -3.309 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -303.970386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970386 (E_RNA) where: Base-Base interactions energy: -207.556 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.456 local terms energy: -95.958328 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -290.221093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.221093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.221093 (E_RNA) where: Base-Base interactions energy: -198.723 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.119 local terms energy: -91.378966 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -238.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.763561 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.335 local terms energy: -78.198000 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.407 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -335.475371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.475371 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.321 local terms energy: -103.718004 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -205.603870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.603870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.603870 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -72.693 Base-Backbone interact. energy: 0.646 local terms energy: -87.013920 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -248.032573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.032573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.032573 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.284 local terms energy: -86.094277 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -192.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.978219 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.022 local terms energy: -72.955878 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -228.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649209 (E_RNA) where: Base-Base interactions energy: -156.693 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.421 local terms energy: -71.534592 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.577 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -182.263995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.263995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.263995 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.450 local terms energy: -77.335177 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -102.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.358657 (E_RNA) where: Base-Base interactions energy: -40.852 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.176 local terms energy: -61.330590 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -296.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017823 (E_RNA) where: Base-Base interactions energy: -203.872 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.038 local terms energy: -92.107600 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -303.457666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457666 (E_RNA) where: Base-Base interactions energy: -207.159 where: short stacking energy: -80.099 Base-Backbone interact. energy: -0.275 local terms energy: -96.023717 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -21.420 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -340.991898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991898 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.042 local terms energy: -102.636726 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.353 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -226.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.307314 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -68.200 Base-Backbone interact. energy: -0.440 local terms energy: -68.087900 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -265.311518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311518 (E_RNA) where: Base-Base interactions energy: -171.422 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.582 local terms energy: -93.307152 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -195.486806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.486806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.486806 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.755 local terms energy: -76.896562 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -217.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.890383 (E_RNA) where: Base-Base interactions energy: -139.225 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.109 local terms energy: -78.556466 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -194.391062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.391062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.391062 (E_RNA) where: Base-Base interactions energy: -109.183 where: short stacking energy: -62.753 Base-Backbone interact. energy: 0.364 local terms energy: -85.572201 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -156.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.125158 (E_RNA) where: Base-Base interactions energy: -99.306 where: short stacking energy: -44.944 Base-Backbone interact. energy: 1.233 local terms energy: -58.051527 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -101.631597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631597 (E_RNA) where: Base-Base interactions energy: -46.088 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.019 local terms energy: -55.524471 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -304.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204500 (E_RNA) where: Base-Base interactions energy: -223.431 where: short stacking energy: -84.679 Base-Backbone interact. energy: 1.242 local terms energy: -82.015406 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -339.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742276 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.129 local terms energy: -98.163962 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -286.969266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.969266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.969266 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -74.455 Base-Backbone interact. energy: -0.283 local terms energy: -85.191658 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -314.743680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.743680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743680 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.032 local terms energy: -94.099637 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -25.306 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -240.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.420387 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -74.235 Base-Backbone interact. energy: 1.992 local terms energy: -89.929895 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -15.857 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: 21 Temperature: 1.150000 Total energy: -260.273193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.273193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273193 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.551 local terms energy: -84.665531 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -194.691287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.691287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.691287 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -61.873 Base-Backbone interact. energy: 0.556 local terms energy: -79.350675 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -187.270648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.270648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.270648 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.057 local terms energy: -83.188559 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -15.531 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -102.877263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.877263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.877263 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.408 local terms energy: -51.315213 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -106.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.660405 (E_RNA) where: Base-Base interactions energy: -40.583 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.240 local terms energy: -65.837953 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -344.985415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.985415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.985415 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.001 local terms energy: -101.866657 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -31.173 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -293.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.342934 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.989 local terms energy: -77.167950 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -18.021 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -337.463822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463822 (E_RNA) where: Base-Base interactions energy: -229.621 where: short stacking energy: -107.387 Base-Backbone interact. energy: 0.009 local terms energy: -107.852161 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -272.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.977624 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.898 local terms energy: -79.586513 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -254.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.507883 (E_RNA) where: Base-Base interactions energy: -177.678 where: short stacking energy: -70.075 Base-Backbone interact. energy: 0.331 local terms energy: -77.160581 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -233.870175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.870175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.870175 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.142 local terms energy: -86.965234 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -205.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256703 (E_RNA) where: Base-Base interactions energy: -120.147 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.150 local terms energy: -84.959016 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -19.171 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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -185.568951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.568951 (E_RNA) where: Base-Base interactions energy: -110.261 where: short stacking energy: -49.672 Base-Backbone interact. energy: 0.300 local terms energy: -75.607473 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -101.038985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.038985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.038985 (E_RNA) where: Base-Base interactions energy: -33.095 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.356 local terms energy: -67.587511 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -1.921 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -113.301545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.301545 (E_RNA) where: Base-Base interactions energy: -42.615 where: short stacking energy: -42.615 Base-Backbone interact. energy: 1.184 local terms energy: -71.870929 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -347.742629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.742629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.742629 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.000 local terms energy: -100.829836 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -341.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125407 (E_RNA) where: Base-Base interactions energy: -236.371 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.345 local terms energy: -104.408925 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.283 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -281.449797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449797 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.525 local terms energy: -76.503668 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -330.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464833 (E_RNA) where: Base-Base interactions energy: -229.063 where: short stacking energy: -103.135 Base-Backbone interact. energy: 0.065 local terms energy: -101.467079 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -282.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.900423 (E_RNA) where: Base-Base interactions energy: -185.345 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.153 local terms energy: -97.403217 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -214.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.355836 (E_RNA) where: Base-Base interactions energy: -137.417 where: short stacking energy: -65.759 Base-Backbone interact. energy: 0.142 local terms energy: -77.080326 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -181.999633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.999633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.999633 (E_RNA) where: Base-Base interactions energy: -113.511 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.290 local terms energy: -68.198810 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -222.309587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309587 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -73.680 Base-Backbone interact. energy: 2.651 local terms energy: -72.582316 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -95.110423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.110423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.110423 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -33.055 Base-Backbone interact. energy: -0.295 local terms energy: -61.760702 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -106.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.423583 (E_RNA) where: Base-Base interactions energy: -34.837 where: short stacking energy: -34.837 Base-Backbone interact. energy: -0.068 local terms energy: -71.518575 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -5.591 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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -348.043896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.043896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.043896 (E_RNA) where: Base-Base interactions energy: -235.918 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.013 local terms energy: -112.113358 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.022 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -342.099336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.099336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.099336 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.048 local terms energy: -104.029528 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -29.435 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -331.284873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.284873 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -94.047 Base-Backbone interact. energy: -1.187 local terms energy: -96.669064 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -28.173 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -254.466995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.466995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.466995 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -67.483 Base-Backbone interact. energy: -1.240 local terms energy: -87.717736 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -266.809193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809193 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.354 local terms energy: -76.097992 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -222.359435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359435 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.515 local terms energy: -75.079420 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -211.449720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.449720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.449720 (E_RNA) where: Base-Base interactions energy: -129.973 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.101 local terms energy: -81.375353 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -186.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191290 (E_RNA) where: Base-Base interactions energy: -112.255 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.025 local terms energy: -73.910424 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -8.863 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -106.013215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.013215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.013215 (E_RNA) where: Base-Base interactions energy: -51.854 where: short stacking energy: -21.479 Base-Backbone interact. energy: -0.315 local terms energy: -53.843345 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: 2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -98.309073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.309073 (E_RNA) where: Base-Base interactions energy: -29.590 where: short stacking energy: -26.991 Base-Backbone interact. energy: 0.670 local terms energy: -69.389145 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: 0.746 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -352.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.964988 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.001 local terms energy: -108.119445 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -332.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.236672 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.003 local terms energy: -95.608383 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -341.842855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.842855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.842855 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -105.638 Base-Backbone interact. energy: -1.667 local terms energy: -104.488889 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -281.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.242545 (E_RNA) where: Base-Base interactions energy: -203.513 where: short stacking energy: -75.125 Base-Backbone interact. energy: -0.151 local terms energy: -77.577978 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -15.470 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -248.297207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.297207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.297207 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.580 local terms energy: -84.976248 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -235.852312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.852312 (E_RNA) where: Base-Base interactions energy: -168.338 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.262 local terms energy: -67.252321 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -221.250157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.250157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.250157 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -73.085 Base-Backbone interact. energy: -0.414 local terms energy: -79.891981 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -196.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.312920 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.003 local terms energy: -76.148896 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.622 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -106.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.429499 (E_RNA) where: Base-Base interactions energy: -51.191 where: short stacking energy: -25.360 Base-Backbone interact. energy: -0.369 local terms energy: -54.869680 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -94.387538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.387538 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.142 local terms energy: -46.799643 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -341.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.467546 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.424 local terms energy: -95.974001 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -23.944 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -346.071459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.071459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071459 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.901 local terms energy: -103.328545 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -282.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219241 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -77.499 Base-Backbone interact. energy: 1.519 local terms energy: -79.786535 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -337.547958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547958 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.009 local terms energy: -98.456904 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -239.355438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.355438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.355438 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -71.131 Base-Backbone interact. energy: 0.403 local terms energy: -71.674589 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -257.176705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.176705 (E_RNA) where: Base-Base interactions energy: -160.723 where: short stacking energy: -74.804 Base-Backbone interact. energy: -1.725 local terms energy: -94.729629 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.982 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -209.816735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.816735 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -60.219 Base-Backbone interact. energy: -2.016 local terms energy: -78.904930 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -210.595446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.595446 (E_RNA) where: Base-Base interactions energy: -134.169 where: short stacking energy: -61.975 Base-Backbone interact. energy: -1.002 local terms energy: -75.424498 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -100.898774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.898774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.898774 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -37.078 Base-Backbone interact. energy: 0.089 local terms energy: -55.866568 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -91.860259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860259 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.194 local terms energy: -56.875950 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -342.808511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808511 (E_RNA) where: Base-Base interactions energy: -249.254 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.087 local terms energy: -93.467471 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.808 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -343.485065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.485065 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.153 local terms energy: -100.919144 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -288.523127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.523127 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -72.218 Base-Backbone interact. energy: -0.501 local terms energy: -84.029003 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -11.596 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -334.469990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.469990 (E_RNA) where: Base-Base interactions energy: -236.871 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.003 local terms energy: -97.595388 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -234.143753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.143753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.143753 (E_RNA) where: Base-Base interactions energy: -161.937 where: short stacking energy: -65.703 Base-Backbone interact. energy: 1.116 local terms energy: -73.323227 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -251.237295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.237295 (E_RNA) where: Base-Base interactions energy: -167.405 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.239 local terms energy: -83.592926 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -197.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084384 (E_RNA) where: Base-Base interactions energy: -122.680 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.398 local terms energy: -74.005598 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -229.588211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.588211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.588211 (E_RNA) where: Base-Base interactions energy: -152.292 where: short stacking energy: -51.949 Base-Backbone interact. energy: 0.565 local terms energy: -77.861225 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -103.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516253 (E_RNA) where: Base-Base interactions energy: -43.614 where: short stacking energy: -33.596 Base-Backbone interact. energy: 1.055 local terms energy: -60.956922 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -96.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.044244 (E_RNA) where: Base-Base interactions energy: -46.359 where: short stacking energy: -46.359 Base-Backbone interact. energy: 1.585 local terms energy: -51.270694 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -341.575382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.575382 (E_RNA) where: Base-Base interactions energy: -235.955 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.837 local terms energy: -104.783403 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -28.824 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -348.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194987 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.648 local terms energy: -98.841175 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -337.365851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.365851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.365851 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.509 local terms energy: -100.346470 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -284.768407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.768407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.768407 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.264 local terms energy: -86.344049 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -242.157887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.157887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.157887 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.243 local terms energy: -80.260903 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -242.720080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.720080 (E_RNA) where: Base-Base interactions energy: -154.798 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.767 local terms energy: -87.155499 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -200.860506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.860506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.860506 (E_RNA) where: Base-Base interactions energy: -126.734 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.728 local terms energy: -73.398922 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -12.511 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -187.515724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.515724 (E_RNA) where: Base-Base interactions energy: -108.356 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.042 local terms energy: -79.118379 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -114.191827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.191827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.191827 (E_RNA) where: Base-Base interactions energy: -49.493 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.264 local terms energy: -64.434816 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -93.328863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.328863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.328863 (E_RNA) where: Base-Base interactions energy: -43.025 where: short stacking energy: -20.751 Base-Backbone interact. energy: 1.035 local terms energy: -51.338434 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -348.388258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388258 (E_RNA) where: Base-Base interactions energy: -241.998 where: short stacking energy: -108.856 Base-Backbone interact. energy: -0.303 local terms energy: -106.087193 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -344.754730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.754730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754730 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.590 local terms energy: -104.888689 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -335.249213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249213 (E_RNA) where: Base-Base interactions energy: -231.961 where: short stacking energy: -96.053 Base-Backbone interact. energy: -1.765 local terms energy: -101.523953 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -249.100467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.100467 (E_RNA) where: Base-Base interactions energy: -165.257 where: short stacking energy: -81.881 Base-Backbone interact. energy: 0.918 local terms energy: -84.761223 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.839 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -273.692685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.692685 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.181 local terms energy: -79.693572 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -13.624 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -220.031281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.031281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031281 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.316 local terms energy: -93.001269 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -242.779347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.779347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.779347 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.010 local terms energy: -86.033422 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -187.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259006 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.426 local terms energy: -63.659057 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -113.190530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.190530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.190530 (E_RNA) where: Base-Base interactions energy: -55.465 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.714 local terms energy: -57.011711 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -98.010214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.010214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.010214 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -40.769 Base-Backbone interact. energy: 0.596 local terms energy: -57.836507 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -6.424 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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -343.796573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.796573 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.284 local terms energy: -104.305596 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.323 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -341.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.365318 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.001 local terms energy: -109.072633 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -337.883804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.883804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.883804 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.000 local terms energy: -107.560085 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -245.348208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.348208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348208 (E_RNA) where: Base-Base interactions energy: -170.264 where: short stacking energy: -68.681 Base-Backbone interact. energy: 0.195 local terms energy: -75.279994 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -13.113 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -253.218396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.218396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.218396 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.322 local terms energy: -78.787084 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -231.524639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.524639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.524639 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.488 local terms energy: -81.610916 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -5.181 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -237.373790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.373790 (E_RNA) where: Base-Base interactions energy: -152.595 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.396 local terms energy: -84.382277 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -16.921 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -191.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.344574 (E_RNA) where: Base-Base interactions energy: -128.434 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.398 local terms energy: -62.512431 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -114.036905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036905 (E_RNA) where: Base-Base interactions energy: -43.028 where: short stacking energy: -39.384 Base-Backbone interact. energy: -0.257 local terms energy: -70.751088 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -1.464 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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -110.391029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391029 (E_RNA) where: Base-Base interactions energy: -41.240 where: short stacking energy: -37.223 Base-Backbone interact. energy: 2.845 local terms energy: -71.995595 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -344.229026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.229026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.229026 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.003 local terms energy: -102.604100 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -342.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.301620 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.429 local terms energy: -102.113953 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -28.346 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -337.324559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.324559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.324559 (E_RNA) where: Base-Base interactions energy: -237.079 where: short stacking energy: -107.080 Base-Backbone interact. energy: 0.296 local terms energy: -100.542014 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -261.962748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.962748 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.822 local terms energy: -88.814392 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -235.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641277 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.363 local terms energy: -80.305507 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -15.352 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -250.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.289966 (E_RNA) where: Base-Base interactions energy: -162.895 where: short stacking energy: -78.699 Base-Backbone interact. energy: -1.007 local terms energy: -86.387744 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -248.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449201 (E_RNA) where: Base-Base interactions energy: -163.216 where: short stacking energy: -75.884 Base-Backbone interact. energy: -0.618 local terms energy: -84.615162 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -189.152277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.152277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.152277 (E_RNA) where: Base-Base interactions energy: -108.137 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.118 local terms energy: -80.897809 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.252 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -105.415808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415808 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -34.820 Base-Backbone interact. energy: 2.325 local terms energy: -66.646425 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -101.360676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.360676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.360676 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -32.182 Base-Backbone interact. energy: -1.456 local terms energy: -63.907712 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -354.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.847198 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.713 local terms energy: -110.564260 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -31.499 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -340.730844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730844 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -101.868 Base-Backbone interact. energy: -1.698 local terms energy: -99.910255 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -336.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.749639 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.016 local terms energy: -100.860070 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.998 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -259.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.221428 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -80.055 Base-Backbone interact. energy: -0.030 local terms energy: -85.586642 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -22.611 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -225.890446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890446 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -56.523 Base-Backbone interact. energy: 0.602 local terms energy: -75.553136 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -209.312376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.312376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.312376 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.253 local terms energy: -78.642869 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -14.372 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -262.254957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.254957 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -84.785 Base-Backbone interact. energy: 0.209 local terms energy: -91.569320 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -181.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.539256 (E_RNA) where: Base-Base interactions energy: -107.226 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.086 local terms energy: -74.226922 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -11.324 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -116.762897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.762897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.762897 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.122 local terms energy: -70.611170 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -93.277655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.277655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.277655 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -23.470 Base-Backbone interact. energy: -0.531 local terms energy: -52.884124 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -344.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.583186 (E_RNA) where: Base-Base interactions energy: -245.589 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.073 local terms energy: -98.921433 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -27.541 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -335.151779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.151779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.151779 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.652 local terms energy: -97.478471 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.576 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -337.882208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.882208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882208 (E_RNA) where: Base-Base interactions energy: -233.014 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.283 local terms energy: -104.584957 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -29.167 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -257.121681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121681 (E_RNA) where: Base-Base interactions energy: -167.268 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.713 local terms energy: -89.140548 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -240.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.628790 (E_RNA) where: Base-Base interactions energy: -151.784 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.115 local terms energy: -88.729894 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -260.714602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.714602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.714602 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.078 local terms energy: -89.168855 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -168.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.110265 (E_RNA) where: Base-Base interactions energy: -93.510 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.158 local terms energy: -74.442248 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -118.450639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.450639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.450639 (E_RNA) where: Base-Base interactions energy: -47.784 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.507 local terms energy: -70.159416 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -171.429046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.429046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.429046 (E_RNA) where: Base-Base interactions energy: -99.528 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.041 local terms energy: -71.859672 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -96.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.526971 (E_RNA) where: Base-Base interactions energy: -42.268 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.248 local terms energy: -54.010414 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -3.200 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -346.981666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.981666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981666 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.049 local terms energy: -104.528745 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -30.092 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -331.545903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.545903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.545903 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.234 local terms energy: -89.830258 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -26.244 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -334.046364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.046364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.046364 (E_RNA) where: Base-Base interactions energy: -232.684 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.413 local terms energy: -100.950222 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.764 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -266.354690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354690 (E_RNA) where: Base-Base interactions energy: -173.550 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.169 local terms energy: -92.635341 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -272.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.107489 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.005 local terms energy: -90.822824 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -22.938 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -227.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.825120 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -58.484 Base-Backbone interact. energy: -0.140 local terms energy: -74.353529 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -190.376772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.376772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.376772 (E_RNA) where: Base-Base interactions energy: -113.531 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.683 local terms energy: -76.163099 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -11.258 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -116.796818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.796818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.796818 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.085 local terms energy: -71.028940 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -176.161138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.161138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.161138 (E_RNA) where: Base-Base interactions energy: -113.865 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.762 local terms energy: -61.533896 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -92.640531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.640531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.640531 (E_RNA) where: Base-Base interactions energy: -36.184 where: short stacking energy: -34.200 Base-Backbone interact. energy: -0.452 local terms energy: -56.005239 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -9.940 flat angles P-C4'-P energy: -10.130 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -351.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.106012 (E_RNA) where: Base-Base interactions energy: -243.574 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.592 local terms energy: -106.940346 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -13.665 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -345.114286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.114286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.114286 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -102.400 Base-Backbone interact. energy: 0.239 local terms energy: -103.844193 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -335.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882352 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.089 local terms energy: -93.262542 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -14.823 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -276.843435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.843435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.843435 (E_RNA) where: Base-Base interactions energy: -180.054 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.079 local terms energy: -96.710714 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -256.523567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.523567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.523567 (E_RNA) where: Base-Base interactions energy: -170.069 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.030 local terms energy: -86.424342 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -198.457609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457609 (E_RNA) where: Base-Base interactions energy: -124.791 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.639 local terms energy: -73.027324 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -204.060082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.060082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.060082 (E_RNA) where: Base-Base interactions energy: -126.984 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.363 local terms energy: -76.712551 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -165.038582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.038582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.038582 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.246 local terms energy: -69.420045 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -121.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575993 (E_RNA) where: Base-Base interactions energy: -49.482 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.055 local terms energy: -72.039571 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -100.449047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.449047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.449047 (E_RNA) where: Base-Base interactions energy: -26.872 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.280 local terms energy: -73.296919 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -4.434 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -348.186732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.186732 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.379 local terms energy: -106.274753 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -342.561687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.561687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561687 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.007 local terms energy: -100.589599 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -31.631 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -333.266510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.266510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.266510 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.062 local terms energy: -99.768249 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -27.718 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -258.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638495 (E_RNA) where: Base-Base interactions energy: -164.543 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.822 local terms energy: -93.273196 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -274.412568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412568 (E_RNA) where: Base-Base interactions energy: -184.542 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.260 local terms energy: -89.611004 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -18.196 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -187.203640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.203640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.203640 (E_RNA) where: Base-Base interactions energy: -103.175 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.120 local terms energy: -83.908773 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -10.756 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -125.995941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.995941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.995941 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -42.664 Base-Backbone interact. energy: 0.375 local terms energy: -84.657705 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -188.762420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.762420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.762420 (E_RNA) where: Base-Base interactions energy: -118.006 where: short stacking energy: -59.612 Base-Backbone interact. energy: 0.017 local terms energy: -70.772588 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -104.151846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.151846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.151846 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.662 local terms energy: -69.211179 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -91.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605298 (E_RNA) where: Base-Base interactions energy: -28.184 where: short stacking energy: -28.104 Base-Backbone interact. energy: -0.146 local terms energy: -63.275569 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -343.339942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339942 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.039 local terms energy: -101.385820 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -339.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.195021 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -99.741 Base-Backbone interact. energy: -1.105 local terms energy: -103.334817 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -28.381 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -333.461418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.461418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.461418 (E_RNA) where: Base-Base interactions energy: -230.338 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.864 local terms energy: -102.259552 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -279.598422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.598422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.598422 (E_RNA) where: Base-Base interactions energy: -189.291 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.099 local terms energy: -90.208066 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -256.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.170678 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -72.899 Base-Backbone interact. energy: -1.338 local terms energy: -88.604817 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -196.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.520248 (E_RNA) where: Base-Base interactions energy: -120.447 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.705 local terms energy: -75.368552 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -198.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726264 (E_RNA) where: Base-Base interactions energy: -126.963 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.234 local terms energy: -71.529805 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -9.772 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -176.395881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.395881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.395881 (E_RNA) where: Base-Base interactions energy: -99.334 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.871 local terms energy: -76.191435 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -114.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.790193 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.037 local terms energy: -56.813263 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -98.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.270174 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.203 local terms energy: -62.050829 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -341.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.614441 (E_RNA) where: Base-Base interactions energy: -235.375 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.911 local terms energy: -105.328144 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -31.082 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -334.210100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210100 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.257 local terms energy: -95.693680 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -335.259727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.259727 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.004 local terms energy: -108.120587 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -278.901876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901876 (E_RNA) where: Base-Base interactions energy: -185.226 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.392 local terms energy: -93.284235 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -235.386306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.386306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.386306 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.158 local terms energy: -89.689791 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -187.312854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.312854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.312854 (E_RNA) where: Base-Base interactions energy: -118.510 where: short stacking energy: -46.392 Base-Backbone interact. energy: 0.451 local terms energy: -69.253972 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -219.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.152148 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.861 local terms energy: -72.684371 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -180.069915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069915 (E_RNA) where: Base-Base interactions energy: -101.280 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.112 local terms energy: -78.677976 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -167.374500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.374500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.374500 (E_RNA) where: Base-Base interactions energy: -100.838 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.403 local terms energy: -66.133532 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -13.963 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -94.081355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.081355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.081355 (E_RNA) where: Base-Base interactions energy: -35.519 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.342 local terms energy: -58.220094 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -3.884 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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -348.511394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.511394 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.002 local terms energy: -110.858103 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.887 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -344.142022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.142022 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.042 local terms energy: -105.079988 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.130 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -332.745721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.745721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.745721 (E_RNA) where: Base-Base interactions energy: -225.744 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.151 local terms energy: -106.851008 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -295.826647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.826647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.826647 (E_RNA) where: Base-Base interactions energy: -195.353 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.182 local terms energy: -100.291949 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -246.364672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.364672 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.923 local terms energy: -87.741623 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -223.216402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.216402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.216402 (E_RNA) where: Base-Base interactions energy: -139.210 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.212 local terms energy: -83.794542 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -189.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.764356 (E_RNA) where: Base-Base interactions energy: -101.873 where: short stacking energy: -64.623 Base-Backbone interact. energy: 0.136 local terms energy: -88.027246 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -238.783848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.783848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.783848 (E_RNA) where: Base-Base interactions energy: -159.994 where: short stacking energy: -78.855 Base-Backbone interact. energy: 1.146 local terms energy: -79.935862 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -204.829698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829698 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.704 local terms energy: -64.981598 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -92.522556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.522556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.522556 (E_RNA) where: Base-Base interactions energy: -27.562 where: short stacking energy: -27.962 Base-Backbone interact. energy: -0.199 local terms energy: -64.762058 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -350.172942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172942 (E_RNA) where: Base-Base interactions energy: -241.537 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.004 local terms energy: -108.631809 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.781 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -338.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241842 (E_RNA) where: Base-Base interactions energy: -250.370 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.239 local terms energy: -87.632762 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -27.502 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -335.075593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.075593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.075593 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.611 local terms energy: -100.664026 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -27.089 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -267.722699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.722699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.722699 (E_RNA) where: Base-Base interactions energy: -176.095 where: short stacking energy: -78.066 Base-Backbone interact. energy: -1.325 local terms energy: -90.302725 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -264.481972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.481972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.481972 (E_RNA) where: Base-Base interactions energy: -176.322 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.034 local terms energy: -88.126015 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -271.057089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.057089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057089 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -78.137 Base-Backbone interact. energy: -1.291 local terms energy: -85.801191 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -224.362483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.362483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.362483 (E_RNA) where: Base-Base interactions energy: -147.915 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.538 local terms energy: -75.909652 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -172.840173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.840173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.840173 (E_RNA) where: Base-Base interactions energy: -97.344 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.024 local terms energy: -75.472459 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -168.945054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.945054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.945054 (E_RNA) where: Base-Base interactions energy: -100.159 where: short stacking energy: -47.467 Base-Backbone interact. energy: 0.304 local terms energy: -69.089322 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -6.989 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -102.187468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.187468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187468 (E_RNA) where: Base-Base interactions energy: -44.762 where: short stacking energy: -28.540 Base-Backbone interact. energy: 2.127 local terms energy: -59.553221 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -349.868660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.868660 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -104.418 Base-Backbone interact. energy: -2.556 local terms energy: -105.360357 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -32.456 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -353.110219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.110219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.110219 (E_RNA) where: Base-Base interactions energy: -245.307 where: short stacking energy: -108.954 Base-Backbone interact. energy: -2.410 local terms energy: -105.393835 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -29.947 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -330.709883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.709883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.709883 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.737 local terms energy: -105.966860 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -270.994023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.994023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.994023 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.556 local terms energy: -90.397542 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -15.901 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -249.216706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.216706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216706 (E_RNA) where: Base-Base interactions energy: -163.709 where: short stacking energy: -81.546 Base-Backbone interact. energy: 0.594 local terms energy: -86.102007 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -236.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.866300 (E_RNA) where: Base-Base interactions energy: -156.201 where: short stacking energy: -81.099 Base-Backbone interact. energy: 0.396 local terms energy: -81.062186 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -311.093691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.093691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.093691 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.306 local terms energy: -80.728924 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -177.744966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.744966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.744966 (E_RNA) where: Base-Base interactions energy: -102.484 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.210 local terms energy: -75.051012 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -156.158754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.158754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.158754 (E_RNA) where: Base-Base interactions energy: -79.048 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.211 local terms energy: -76.900089 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -115.755088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.755088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.755088 (E_RNA) where: Base-Base interactions energy: -47.703 where: short stacking energy: -28.314 Base-Backbone interact. energy: -0.634 local terms energy: -67.418492 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -345.328248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.328248 (E_RNA) where: Base-Base interactions energy: -237.098 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.065 local terms energy: -108.165244 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -345.176796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.176796 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.098 local terms energy: -110.381944 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.376 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -330.732957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732957 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.550 local terms energy: -102.602430 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -260.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.637392 (E_RNA) where: Base-Base interactions energy: -160.265 where: short stacking energy: -76.382 Base-Backbone interact. energy: 1.422 local terms energy: -101.793966 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -22.108 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -269.973672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.973672 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.641 local terms energy: -86.033574 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -246.158990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.158990 (E_RNA) where: Base-Base interactions energy: -155.886 where: short stacking energy: -78.156 Base-Backbone interact. energy: -0.332 local terms energy: -89.941537 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -307.540031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.540031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540031 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.041 local terms energy: -86.956680 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -29.034 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -195.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.093465 (E_RNA) where: Base-Base interactions energy: -122.158 where: short stacking energy: -56.504 Base-Backbone interact. energy: -0.778 local terms energy: -72.157256 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -147.103710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.103710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.103710 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.664 local terms energy: -73.078364 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -116.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630921 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -41.808 Base-Backbone interact. energy: -0.301 local terms energy: -67.872742 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -351.166411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.166411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166411 (E_RNA) where: Base-Base interactions energy: -241.923 where: short stacking energy: -105.908 Base-Backbone interact. energy: -1.132 local terms energy: -108.111087 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.480 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -343.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.057714 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.481 local terms energy: -102.727194 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -337.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.258212 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.570 local terms energy: -93.739476 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -25.824 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -309.478141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.478141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.478141 (E_RNA) where: Base-Base interactions energy: -221.284 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.017 local terms energy: -88.177186 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -263.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.482410 (E_RNA) where: Base-Base interactions energy: -176.662 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.888 local terms energy: -85.932378 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -318.702686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.702686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.702686 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -93.058 Base-Backbone interact. energy: 1.851 local terms energy: -98.586754 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -247.006126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.006126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.006126 (E_RNA) where: Base-Base interactions energy: -153.508 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.504 local terms energy: -92.993904 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -24.670 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -190.128244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.128244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.128244 (E_RNA) where: Base-Base interactions energy: -114.467 where: short stacking energy: -58.399 Base-Backbone interact. energy: -0.004 local terms energy: -75.656834 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -120.401291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.401291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.401291 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.066 local terms energy: -61.839747 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -169.390459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.390459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.390459 (E_RNA) where: Base-Base interactions energy: -103.113 where: short stacking energy: -45.679 Base-Backbone interact. energy: 0.133 local terms energy: -66.409822 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -341.243707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243707 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.003 local terms energy: -105.819890 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -28.182 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -343.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.685980 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.292 local terms energy: -101.212702 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -30.222 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: 44 Temperature: 1.000000 Total energy: -331.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.506574 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.095 local terms energy: -95.188075 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -336.302653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.302653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.302653 (E_RNA) where: Base-Base interactions energy: -233.809 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.007 local terms energy: -102.486130 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -319.969061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969061 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.076 local terms energy: -89.192438 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -25.351 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -259.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.458822 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.176 local terms energy: -85.854788 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -260.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.577538 (E_RNA) where: Base-Base interactions energy: -172.544 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.347 local terms energy: -87.685948 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -198.609073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609073 (E_RNA) where: Base-Base interactions energy: -119.428 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.048 local terms energy: -79.132746 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -181.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.973106 (E_RNA) where: Base-Base interactions energy: -94.929 where: short stacking energy: -44.294 Base-Backbone interact. energy: 0.147 local terms energy: -87.190929 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -94.018589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.018589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.018589 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -39.292 Base-Backbone interact. energy: -0.024 local terms energy: -53.058645 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -5.466 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -351.808862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.808862 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.005 local terms energy: -103.779318 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -338.125908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125908 (E_RNA) where: Base-Base interactions energy: -244.573 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.042 local terms energy: -93.510873 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -342.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.003523 (E_RNA) where: Base-Base interactions energy: -245.568 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.019 local terms energy: -96.417271 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -331.141741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.141741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.141741 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.031 local terms energy: -104.501663 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -30.667 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -321.615864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.615864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615864 (E_RNA) where: Base-Base interactions energy: -223.775 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.246 local terms energy: -97.595279 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -208.944842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.944842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.944842 (E_RNA) where: Base-Base interactions energy: -124.832 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.191 local terms energy: -83.921961 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -215.251194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.251194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251194 (E_RNA) where: Base-Base interactions energy: -136.990 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.410 local terms energy: -77.850554 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -203.888583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.888583 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.013 local terms energy: -74.258285 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -179.317430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.317430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.317430 (E_RNA) where: Base-Base interactions energy: -104.606 where: short stacking energy: -46.572 Base-Backbone interact. energy: 1.986 local terms energy: -76.697659 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -104.760627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.760627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.760627 (E_RNA) where: Base-Base interactions energy: -46.646 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.305 local terms energy: -57.810138 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -5.614 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -346.145831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.145831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.145831 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.101 local terms energy: -99.802260 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -341.258455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.258455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258455 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.152 local terms energy: -98.856632 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -340.547271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.547271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.547271 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.296 local terms energy: -106.214346 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -26.344 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -335.235761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.235761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.235761 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.021 local terms energy: -98.823205 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.222 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -328.298850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.298850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.298850 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.110 local terms energy: -96.379852 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -215.092356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092356 (E_RNA) where: Base-Base interactions energy: -132.410 where: short stacking energy: -69.333 Base-Backbone interact. energy: 2.461 local terms energy: -85.143946 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -251.034250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034250 (E_RNA) where: Base-Base interactions energy: -172.200 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.168 local terms energy: -78.666480 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -187.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.493173 (E_RNA) where: Base-Base interactions energy: -108.106 where: short stacking energy: -52.002 Base-Backbone interact. energy: -0.798 local terms energy: -78.589154 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -170.397331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.397331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.397331 (E_RNA) where: Base-Base interactions energy: -103.596 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.445 local terms energy: -66.356249 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -95.398488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.398488 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.305 local terms energy: -44.104977 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -4.360 flat angles P-C4'-P energy: -1.743 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -344.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.948817 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -103.565 Base-Backbone interact. energy: 0.327 local terms energy: -99.694294 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -342.411977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.411977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411977 (E_RNA) where: Base-Base interactions energy: -232.014 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.085 local terms energy: -110.312824 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.572 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: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -338.110995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.110995 (E_RNA) where: Base-Base interactions energy: -236.763 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.011 local terms energy: -101.337289 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.492 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -332.616908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.616908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.616908 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.323 local terms energy: -100.497633 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.654 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -321.044896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044896 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.102 local terms energy: -98.431325 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.888 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -247.643584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.643584 (E_RNA) where: Base-Base interactions energy: -165.850 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.724 local terms energy: -81.069219 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.491 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -194.356776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356776 (E_RNA) where: Base-Base interactions energy: -116.470 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.085 local terms energy: -77.801447 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -13.267 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: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -190.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.961076 (E_RNA) where: Base-Base interactions energy: -126.247 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.317 local terms energy: -64.396808 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -185.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.298792 (E_RNA) where: Base-Base interactions energy: -102.199 where: short stacking energy: -51.128 Base-Backbone interact. energy: 0.349 local terms energy: -83.448249 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -98.276076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.276076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276076 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -39.674 Base-Backbone interact. energy: 2.143 local terms energy: -59.290532 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -342.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.954365 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -98.483 Base-Backbone interact. energy: 0.071 local terms energy: -103.298043 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -347.956330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.956330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.956330 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.783 local terms energy: -105.919622 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -16.039 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -333.860592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860592 (E_RNA) where: Base-Base interactions energy: -231.724 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.004 local terms energy: -102.132868 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -334.207171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207171 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.121 local terms energy: -101.032406 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -330.302144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.302144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.302144 (E_RNA) where: Base-Base interactions energy: -236.606 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.044 local terms energy: -93.652452 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -25.718 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -262.447064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.447064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.447064 (E_RNA) where: Base-Base interactions energy: -171.202 where: short stacking energy: -82.838 Base-Backbone interact. energy: -2.567 local terms energy: -88.678571 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -194.183956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.183956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.183956 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.130 local terms energy: -78.137479 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -12.799 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -202.813230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.813230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.813230 (E_RNA) where: Base-Base interactions energy: -116.848 where: short stacking energy: -57.429 Base-Backbone interact. energy: 0.764 local terms energy: -86.728753 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -115.641162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.641162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.641162 (E_RNA) where: Base-Base interactions energy: -47.474 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.386 local terms energy: -67.780511 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -167.694465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.694465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.694465 (E_RNA) where: Base-Base interactions energy: -100.001 where: short stacking energy: -48.108 Base-Backbone interact. energy: -0.371 local terms energy: -67.321492 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -345.817385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.817385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.817385 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.078 local terms energy: -99.310827 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -340.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.883904 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.139 local terms energy: -98.290977 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -343.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.669508 (E_RNA) where: Base-Base interactions energy: -234.787 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.070 local terms energy: -108.812447 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.274 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -331.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985006 (E_RNA) where: Base-Base interactions energy: -230.922 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.120 local terms energy: -100.942775 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -323.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951129 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.447 local terms energy: -94.642060 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -24.706 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: 49 Temperature: 1.150000 Total energy: -252.755060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.755060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.755060 (E_RNA) where: Base-Base interactions energy: -165.450 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.257 local terms energy: -87.047368 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -185.440173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.440173 (E_RNA) where: Base-Base interactions energy: -106.947 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.157 local terms energy: -78.336021 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -174.431152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.431152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.431152 (E_RNA) where: Base-Base interactions energy: -115.833 where: short stacking energy: -46.814 Base-Backbone interact. energy: -0.429 local terms energy: -58.169294 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -99.622770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.622770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.622770 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -27.525 Base-Backbone interact. energy: -0.402 local terms energy: -68.399714 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -158.524997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.524997 (E_RNA) where: Base-Base interactions energy: -95.060 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.674 local terms energy: -62.791209 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -347.988400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988400 (E_RNA) where: Base-Base interactions energy: -244.763 where: short stacking energy: -106.249 Base-Backbone interact. energy: -1.198 local terms energy: -102.027378 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -338.004075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.004075 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.205 local terms energy: -96.720788 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -339.389550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.389550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389550 (E_RNA) where: Base-Base interactions energy: -233.389 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.421 local terms energy: -105.579861 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.096 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -331.343434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.343434 (E_RNA) where: Base-Base interactions energy: -225.200 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.003 local terms energy: -106.140142 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -328.492708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.492708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.492708 (E_RNA) where: Base-Base interactions energy: -229.030 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.172 local terms energy: -99.291414 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -269.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433753 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.138 local terms energy: -89.500164 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -203.788071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.788071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.788071 (E_RNA) where: Base-Base interactions energy: -121.813 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.027 local terms energy: -81.948803 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.682 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -247.861675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.861675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861675 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.020 local terms energy: -86.125275 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -8.937 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -20.655 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -106.329211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.329211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.329211 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.242 local terms energy: -60.675183 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -110.399981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.399981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.399981 (E_RNA) where: Base-Base interactions energy: -45.591 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.188 local terms energy: -64.620379 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -9.949 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -351.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075040 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -105.334 Base-Backbone interact. energy: -1.677 local terms energy: -112.995080 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.473 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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -343.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.844782 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -98.343 Base-Backbone interact. energy: -0.353 local terms energy: -103.258305 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -28.682 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -331.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834458 (E_RNA) where: Base-Base interactions energy: -233.956 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.088 local terms energy: -97.790910 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -336.022213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.022213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022213 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.768 local terms energy: -104.196992 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -331.445243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445243 (E_RNA) where: Base-Base interactions energy: -231.491 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.062 local terms energy: -99.892344 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -284.508936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.508936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.508936 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -85.994 Base-Backbone interact. energy: 2.322 local terms energy: -87.429420 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -192.609024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.609024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.609024 (E_RNA) where: Base-Base interactions energy: -110.923 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.008 local terms energy: -81.678226 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -219.954207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.954207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.954207 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.555 local terms energy: -84.469059 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -13.405 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -127.902281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.902281 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.144 local terms energy: -60.678071 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -99.740853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.740853 (E_RNA) where: Base-Base interactions energy: -50.088 where: short stacking energy: -41.286 Base-Backbone interact. energy: 0.146 local terms energy: -49.798248 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -351.414610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414610 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -108.665 Base-Backbone interact. energy: -3.552 local terms energy: -105.987760 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.774 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -342.055966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.055966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.055966 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.723 local terms energy: -106.640455 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -330.012720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.012720 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.248 local terms energy: -105.257909 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -336.265494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.265494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.265494 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.056 local terms energy: -102.662997 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.343 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -321.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852131 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.377 local terms energy: -84.560755 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -314.673304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.673304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.673304 (E_RNA) where: Base-Base interactions energy: -219.115 where: short stacking energy: -96.195 Base-Backbone interact. energy: -0.780 local terms energy: -94.778459 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -26.247 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -216.629772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.629772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.629772 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -63.809 Base-Backbone interact. energy: -1.479 local terms energy: -66.926426 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -12.236 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -186.002432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.002432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.002432 (E_RNA) where: Base-Base interactions energy: -109.507 where: short stacking energy: -53.949 Base-Backbone interact. energy: 1.092 local terms energy: -77.587675 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -9.008 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: 52 Temperature: 1.300000 Total energy: -105.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653817 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -32.821 Base-Backbone interact. energy: 2.482 local terms energy: -48.227732 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -97.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535606 (E_RNA) where: Base-Base interactions energy: -36.283 where: short stacking energy: -23.061 Base-Backbone interact. energy: -0.111 local terms energy: -61.141507 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -344.599318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599318 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.616 local terms energy: -105.483131 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.846 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -333.893929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.893929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.893929 (E_RNA) where: Base-Base interactions energy: -239.868 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.365 local terms energy: -93.660839 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -337.717903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.717903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.717903 (E_RNA) where: Base-Base interactions energy: -244.652 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.054 local terms energy: -93.011458 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.510 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -326.684368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684368 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.488 local terms energy: -106.702477 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -324.749675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.749675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.749675 (E_RNA) where: Base-Base interactions energy: -225.163 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.275 local terms energy: -99.311974 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.810 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -320.846430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846430 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.001 local terms energy: -86.290543 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -16.648 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -253.964696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.964696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.964696 (E_RNA) where: Base-Base interactions energy: -171.441 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.281 local terms energy: -82.242335 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -198.112450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112450 (E_RNA) where: Base-Base interactions energy: -120.782 where: short stacking energy: -65.348 Base-Backbone interact. energy: 0.244 local terms energy: -77.574231 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -16.965 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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -101.274346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.274346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.274346 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -36.518 Base-Backbone interact. energy: 0.983 local terms energy: -65.738984 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -134.951748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.951748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.951748 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.269 local terms energy: -61.657037 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -336.792933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.792933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.792933 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.321 local terms energy: -106.485215 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -29.753 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -343.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738564 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.040 local terms energy: -104.247449 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -332.985667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.985667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.985667 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -104.889 Base-Backbone interact. energy: -1.092 local terms energy: -100.118082 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -326.269861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.269861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.269861 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.914 local terms energy: -103.286931 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.901 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -326.017238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.017238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.017238 (E_RNA) where: Base-Base interactions energy: -224.765 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.391 local terms energy: -100.861641 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -27.065 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -323.591613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.591613 (E_RNA) where: Base-Base interactions energy: -229.408 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.063 local terms energy: -94.120724 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -250.811349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.811349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.811349 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.510 local terms energy: -94.523199 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -184.809194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.809194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.809194 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -61.313 Base-Backbone interact. energy: 0.776 local terms energy: -70.316757 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -196.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.242999 (E_RNA) where: Base-Base interactions energy: -127.786 where: short stacking energy: -65.746 Base-Backbone interact. energy: -0.795 local terms energy: -67.662203 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -99.100122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.100122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.100122 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -38.251 Base-Backbone interact. energy: -0.409 local terms energy: -51.972508 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -345.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980297 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.912 local terms energy: -112.481314 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -33.158 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -336.945807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.945807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.945807 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -102.499 Base-Backbone interact. energy: -0.038 local terms energy: -92.099948 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -344.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.328563 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.004 local terms energy: -109.774372 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -336.538202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538202 (E_RNA) where: Base-Base interactions energy: -228.240 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.034 local terms energy: -108.263431 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -323.715583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.715583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715583 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.124 local terms energy: -100.733180 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -320.289259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.289259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.289259 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -90.481 Base-Backbone interact. energy: -0.017 local terms energy: -95.737797 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -260.125988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.125988 (E_RNA) where: Base-Base interactions energy: -179.070 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.050 local terms energy: -81.005382 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -6.613 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -218.785976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.785976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785976 (E_RNA) where: Base-Base interactions energy: -135.863 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.380 local terms energy: -82.542609 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -212.290382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.290382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.290382 (E_RNA) where: Base-Base interactions energy: -138.840 where: short stacking energy: -54.230 Base-Backbone interact. energy: 1.285 local terms energy: -74.734768 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.480573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.480573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.480573 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -25.074 Base-Backbone interact. energy: 0.991 local terms energy: -65.986336 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -8.715 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -342.446588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.446588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.446588 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.011 local terms energy: -96.628720 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -29.307 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -343.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.417773 (E_RNA) where: Base-Base interactions energy: -240.086 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.041 local terms energy: -103.290783 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.440 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -326.596060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596060 (E_RNA) where: Base-Base interactions energy: -222.610 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.004 local terms energy: -103.981681 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.634 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -332.568910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.568910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.568910 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.042 local terms energy: -101.651581 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.461 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -321.648632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.648632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.648632 (E_RNA) where: Base-Base interactions energy: -226.776 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.005 local terms energy: -94.867067 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.092 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -320.145612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.145612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.145612 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.225 local terms energy: -93.712503 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.462 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -252.592464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592464 (E_RNA) where: Base-Base interactions energy: -169.002 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.086 local terms energy: -83.505139 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -206.927004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927004 (E_RNA) where: Base-Base interactions energy: -137.628 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.503 local terms energy: -68.796305 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -217.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038913 (E_RNA) where: Base-Base interactions energy: -150.085 where: short stacking energy: -57.506 Base-Backbone interact. energy: 1.571 local terms energy: -68.525667 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -6.071 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.512043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.512043 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.565 local terms energy: -57.171921 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: 3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -346.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.486685 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -103.675 Base-Backbone interact. energy: -2.679 local terms energy: -106.990566 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -342.321071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.321071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.321071 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.307 local terms energy: -104.973930 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -330.064818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.064818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064818 (E_RNA) where: Base-Base interactions energy: -223.815 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.090 local terms energy: -106.160195 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -329.508356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.508356 (E_RNA) where: Base-Base interactions energy: -231.167 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.140 local terms energy: -98.200485 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -328.126396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.126396 (E_RNA) where: Base-Base interactions energy: -227.883 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.192 local terms energy: -100.051853 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -329.473326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473326 (E_RNA) where: Base-Base interactions energy: -225.792 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.167 local terms energy: -103.514709 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -239.792952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.792952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.792952 (E_RNA) where: Base-Base interactions energy: -162.207 where: short stacking energy: -75.617 Base-Backbone interact. energy: -1.058 local terms energy: -76.528303 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -218.017482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.017482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017482 (E_RNA) where: Base-Base interactions energy: -143.984 where: short stacking energy: -57.860 Base-Backbone interact. energy: 0.165 local terms energy: -74.198509 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -203.425225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.425225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.425225 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.153 local terms energy: -70.882769 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -112.559144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559144 (E_RNA) where: Base-Base interactions energy: -40.863 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.200 local terms energy: -71.495730 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -2.574 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -346.488504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.488504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488504 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.016 local terms energy: -98.547307 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -346.200224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.200224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200224 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -104.051 Base-Backbone interact. energy: 0.143 local terms energy: -106.515481 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -336.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036264 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -100.399 Base-Backbone interact. energy: -1.160 local terms energy: -96.184159 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -333.686834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686834 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.037 local terms energy: -97.648366 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -326.101593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.101593 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.085 local terms energy: -92.261821 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -317.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.081428 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.198 local terms energy: -93.029172 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -240.257844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.257844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.257844 (E_RNA) where: Base-Base interactions energy: -156.125 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.332 local terms energy: -83.801656 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -245.930464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.930464 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -66.876 Base-Backbone interact. energy: -1.337 local terms energy: -85.674972 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.426 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -195.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.574878 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.489 local terms energy: -73.215925 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -10.271 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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.225725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.225725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.225725 (E_RNA) where: Base-Base interactions energy: -50.734 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.278 local terms energy: -49.213934 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.606 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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -344.271279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271279 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.403 local terms energy: -100.581443 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -343.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044203 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -108.154 Base-Backbone interact. energy: 0.004 local terms energy: -100.555058 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -29.654 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -334.341303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.341303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.341303 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.175 local terms energy: -91.030488 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -27.065 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -330.183385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.183385 (E_RNA) where: Base-Base interactions energy: -233.155 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.098 local terms energy: -96.929676 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -317.926662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.926662 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.070 local terms energy: -92.275391 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -22.074 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -311.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977768 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -91.729 Base-Backbone interact. energy: -0.026 local terms energy: -90.349773 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -238.044834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.044834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.044834 (E_RNA) where: Base-Base interactions energy: -166.842 where: short stacking energy: -72.966 Base-Backbone interact. energy: 5.197 local terms energy: -76.399797 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -217.245428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.245428 (E_RNA) where: Base-Base interactions energy: -149.318 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.517 local terms energy: -67.410114 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -209.525039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.525039 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.322 local terms energy: -83.720767 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -100.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.984550 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.319 local terms energy: -52.279349 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -340.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.988266 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.211 local terms energy: -109.292162 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -348.603949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.603949 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.067 local terms energy: -104.506808 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -30.692 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -329.834287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834287 (E_RNA) where: Base-Base interactions energy: -228.062 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.011 local terms energy: -101.762031 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -329.941833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.941833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.941833 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -91.805 Base-Backbone interact. energy: 0.222 local terms energy: -95.490180 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -325.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.656627 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.275 local terms energy: -100.769659 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -307.207090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.207090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.207090 (E_RNA) where: Base-Base interactions energy: -210.952 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.113 local terms energy: -96.142151 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.738 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -201.349744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.349744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.349744 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -48.511 Base-Backbone interact. energy: 0.603 local terms energy: -84.385280 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -11.916 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -232.076372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.076372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.076372 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.395 local terms energy: -73.620777 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -209.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.044620 (E_RNA) where: Base-Base interactions energy: -138.354 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.205 local terms energy: -70.486128 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -101.897083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.897083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.897083 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.262 local terms energy: -64.496363 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -4.133 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -352.402713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.402713 (E_RNA) where: Base-Base interactions energy: -239.823 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.062 local terms energy: -111.516974 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -342.108420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.108420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.108420 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.000 local terms energy: -109.756345 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -333.710376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.710376 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.011 local terms energy: -101.619573 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -30.831 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: 61 Temperature: 1.050000 Total energy: -327.967589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967589 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.057 local terms energy: -89.821444 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.322 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -317.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244954 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.163 local terms energy: -95.410941 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -314.412877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.412877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.412877 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -89.669 Base-Backbone interact. energy: 2.297 local terms energy: -99.121038 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.762 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -213.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.626901 (E_RNA) where: Base-Base interactions energy: -133.786 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.993 local terms energy: -78.847881 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -198.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.232316 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.859 local terms energy: -78.668934 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.704 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: 61 Temperature: 1.300000 Total energy: -214.414014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.414014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.414014 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.093 local terms energy: -61.831095 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.113489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.113489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.113489 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -36.675 Base-Backbone interact. energy: 1.224 local terms energy: -69.762632 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -343.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.284003 (E_RNA) where: Base-Base interactions energy: -239.453 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.858 local terms energy: -102.972779 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -342.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387688 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.103 local terms energy: -97.850311 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -26.513 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -337.315701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.315701 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.187 local terms energy: -107.611651 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -330.848369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.848369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.848369 (E_RNA) where: Base-Base interactions energy: -227.587 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.185 local terms energy: -103.076396 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -333.870759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870759 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.031 local terms energy: -99.349793 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -303.849711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.849711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.849711 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.277 local terms energy: -91.293097 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -24.928 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -223.563797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.563797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.563797 (E_RNA) where: Base-Base interactions energy: -141.270 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.283 local terms energy: -82.010357 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -14.543 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -241.176500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.176500 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.319 local terms energy: -80.576204 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -228.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.736841 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -64.000 Base-Backbone interact. energy: -0.760 local terms energy: -73.891404 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -92.069336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.069336 (E_RNA) where: Base-Base interactions energy: -34.421 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.916 local terms energy: -56.732106 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -348.261878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261878 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.868 local terms energy: -106.071677 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -338.444784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.444784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444784 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -94.481 Base-Backbone interact. energy: -1.569 local terms energy: -101.135183 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -333.533062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.533062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533062 (E_RNA) where: Base-Base interactions energy: -233.796 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.052 local terms energy: -99.684951 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -334.894497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894497 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.707 local terms energy: -98.283707 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.025 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -313.856062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856062 (E_RNA) where: Base-Base interactions energy: -225.457 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.003 local terms energy: -88.395797 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -318.100349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.100349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.100349 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.018 local terms energy: -97.747514 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -27.514 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -237.885294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.885294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.885294 (E_RNA) where: Base-Base interactions energy: -162.850 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.173 local terms energy: -74.862543 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -232.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546874 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.977 local terms energy: -69.612572 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -214.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.270067 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.393 local terms energy: -60.131967 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -124.862687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.862687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.862687 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.159 local terms energy: -66.150491 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -354.232730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.232730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.232730 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.923 local terms energy: -105.925896 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -336.890872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.890872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.890872 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.142 local terms energy: -95.230360 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -343.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.163850 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.001 local terms energy: -102.368627 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -28.546 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -327.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595763 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -99.887 Base-Backbone interact. energy: -0.092 local terms energy: -102.615818 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -28.479 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -321.447074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.447074 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.002 local terms energy: -95.941510 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -323.942907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.942907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942907 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.046 local terms energy: -98.013436 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -252.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726670 (E_RNA) where: Base-Base interactions energy: -171.909 where: short stacking energy: -71.009 Base-Backbone interact. energy: 0.975 local terms energy: -81.792430 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -223.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550453 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.475 local terms energy: -84.228012 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -229.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.055645 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -65.171 Base-Backbone interact. energy: -0.470 local terms energy: -80.320502 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -102.338545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.338545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.338545 (E_RNA) where: Base-Base interactions energy: -49.463 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.278 local terms energy: -52.597786 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -343.922980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.922980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922980 (E_RNA) where: Base-Base interactions energy: -237.478 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.068 local terms energy: -106.377870 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -334.986376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.986376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.986376 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -92.705 Base-Backbone interact. energy: 0.021 local terms energy: -100.867726 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -332.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.130550 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.441 local terms energy: -94.177361 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -333.320865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320865 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.470 local terms energy: -100.649359 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -26.979 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -341.863060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.863060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.863060 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.353 local terms energy: -103.729475 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -28.528 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -327.522671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522671 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.002 local terms energy: -103.929293 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -245.543813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.543813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543813 (E_RNA) where: Base-Base interactions energy: -173.106 where: short stacking energy: -67.570 Base-Backbone interact. energy: 1.351 local terms energy: -73.788486 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -214.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.955558 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.129 local terms energy: -79.265096 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -209.039422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.039422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039422 (E_RNA) where: Base-Base interactions energy: -128.791 where: short stacking energy: -59.042 Base-Backbone interact. energy: -0.164 local terms energy: -80.083817 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -134.755991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.755991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.755991 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.862 local terms energy: -65.666850 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -346.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551759 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.312 local terms energy: -100.641255 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -24.937 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -344.526787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.526787 (E_RNA) where: Base-Base interactions energy: -245.107 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.184 local terms energy: -99.235787 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -335.563078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.563078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.563078 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.788 local terms energy: -99.116498 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -330.969613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.969613 (E_RNA) where: Base-Base interactions energy: -230.783 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.003 local terms energy: -100.183415 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.199 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -324.264148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.264148 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.046 local terms energy: -94.884522 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -329.190816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.190816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.190816 (E_RNA) where: Base-Base interactions energy: -230.772 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.855 local terms energy: -97.564066 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -33.520 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -224.802707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802707 (E_RNA) where: Base-Base interactions energy: -140.758 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.584 local terms energy: -83.461282 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -18.258 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -235.339655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.339655 (E_RNA) where: Base-Base interactions energy: -157.920 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.469 local terms energy: -76.949776 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -204.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.157270 (E_RNA) where: Base-Base interactions energy: -130.507 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.201 local terms energy: -73.448598 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -111.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.848723 (E_RNA) where: Base-Base interactions energy: -52.257 where: short stacking energy: -45.979 Base-Backbone interact. energy: -0.166 local terms energy: -59.425355 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -354.198237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.198237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198237 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.088 local terms energy: -101.042417 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -344.218328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.218328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.218328 (E_RNA) where: Base-Base interactions energy: -236.746 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.606 local terms energy: -106.865663 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -340.038877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.038877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038877 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.003 local terms energy: -106.715062 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.829 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -327.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.097894 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.599 local terms energy: -102.893527 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -29.240 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -320.189285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.189285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.189285 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -99.554 Base-Backbone interact. energy: -0.026 local terms energy: -83.655863 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -320.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.571691 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.213 local terms energy: -89.964492 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -204.921357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.921357 (E_RNA) where: Base-Base interactions energy: -126.364 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.126 local terms energy: -78.431835 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -13.628 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -244.201504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.201504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.201504 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.274 local terms energy: -75.003521 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -194.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.170151 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.701 local terms energy: -76.240853 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -12.635 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -102.915653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.915653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915653 (E_RNA) where: Base-Base interactions energy: -59.247 where: short stacking energy: -28.849 Base-Backbone interact. energy: 0.763 local terms energy: -44.431215 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -5.122 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -349.620519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.620519 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.054 local terms energy: -111.163371 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.973 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -330.974227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974227 (E_RNA) where: Base-Base interactions energy: -232.276 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.004 local terms energy: -98.694272 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -30.196 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -335.408258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408258 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.005 local terms energy: -99.778805 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -328.816739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.816739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.816739 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.157 local terms energy: -94.417952 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -329.651963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651963 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.716 local terms energy: -101.714024 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -310.761922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.761922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.761922 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.245 local terms energy: -90.898554 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -24.519 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -226.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.489515 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -60.499 Base-Backbone interact. energy: 0.146 local terms energy: -84.133220 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -12.440 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -212.402031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402031 (E_RNA) where: Base-Base interactions energy: -132.552 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.133 local terms energy: -79.717144 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -177.908843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.908843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.908843 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -45.151 Base-Backbone interact. energy: -1.590 local terms energy: -64.216648 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -120.417894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.417894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.417894 (E_RNA) where: Base-Base interactions energy: -70.045 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.363 local terms energy: -50.009985 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -7.550 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -347.053258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053258 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.376 local terms energy: -98.026237 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.568 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -347.225250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.225250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.225250 (E_RNA) where: Base-Base interactions energy: -252.198 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.001 local terms energy: -95.026547 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -335.404411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.404411 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.132 local terms energy: -97.270124 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -329.386444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.386444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.386444 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -102.380 Base-Backbone interact. energy: 1.214 local terms energy: -95.723773 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -322.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.412308 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.810 local terms energy: -102.245064 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -313.875098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.875098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.875098 (E_RNA) where: Base-Base interactions energy: -216.284 where: short stacking energy: -97.400 Base-Backbone interact. energy: -0.003 local terms energy: -97.588812 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -29.065 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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -236.684830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.684830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.684830 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.276 local terms energy: -73.934764 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.524 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -244.403216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.403216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403216 (E_RNA) where: Base-Base interactions energy: -169.251 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.156 local terms energy: -74.995550 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -174.598192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.598192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.598192 (E_RNA) where: Base-Base interactions energy: -108.538 where: short stacking energy: -48.028 Base-Backbone interact. energy: -0.307 local terms energy: -65.753194 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -116.499073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.499073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.499073 (E_RNA) where: Base-Base interactions energy: -58.293 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.311 local terms energy: -57.895065 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -11.534 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -356.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019674 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -100.562 Base-Backbone interact. energy: -0.870 local terms energy: -104.243608 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -30.438 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: 70 Temperature: 0.950000 Total energy: -341.132085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.132085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.132085 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.306 local terms energy: -96.807433 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -314.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.343123 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.067 local terms energy: -97.436628 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -21.652 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -339.624158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.624158 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -97.188 Base-Backbone interact. energy: -1.886 local terms energy: -97.689174 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -27.915 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -332.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.994080 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.008 local terms energy: -92.213330 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -28.236 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -328.037458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037458 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.142 local terms energy: -91.411236 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -26.701 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -250.930006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.930006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930006 (E_RNA) where: Base-Base interactions energy: -165.492 where: short stacking energy: -81.078 Base-Backbone interact. energy: 0.315 local terms energy: -85.752968 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -225.855599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855599 (E_RNA) where: Base-Base interactions energy: -144.860 where: short stacking energy: -59.356 Base-Backbone interact. energy: -0.974 local terms energy: -80.021636 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -203.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.798321 (E_RNA) where: Base-Base interactions energy: -139.716 where: short stacking energy: -63.722 Base-Backbone interact. energy: 1.179 local terms energy: -65.261086 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -115.062443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.062443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.062443 (E_RNA) where: Base-Base interactions energy: -57.068 where: short stacking energy: -48.994 Base-Backbone interact. energy: -0.273 local terms energy: -57.721785 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -347.850508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850508 (E_RNA) where: Base-Base interactions energy: -244.652 where: short stacking energy: -100.872 Base-Backbone interact. energy: -0.092 local terms energy: -103.106468 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.689 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -327.729227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.729227 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.091 local terms energy: -98.470047 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -334.278576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.278576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.278576 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.693 local terms energy: -101.278126 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -329.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.316708 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.060 local terms energy: -96.015582 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -26.523 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: 71 Temperature: 1.100000 Total energy: -325.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064714 (E_RNA) where: Base-Base interactions energy: -229.322 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.121 local terms energy: -95.621789 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -10.220 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -305.161702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161702 (E_RNA) where: Base-Base interactions energy: -208.892 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.295 local terms energy: -95.974688 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -21.713 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -257.204206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.204206 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -74.683 Base-Backbone interact. energy: -1.510 local terms energy: -90.467563 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -211.116924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.116924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.116924 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -66.995 Base-Backbone interact. energy: 1.402 local terms energy: -69.130941 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -197.478273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478273 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.135 local terms energy: -70.391738 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -110.931371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.931371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.931371 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -31.204 Base-Backbone interact. energy: -0.334 local terms energy: -55.277730 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: 4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -348.683612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.683612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.683612 (E_RNA) where: Base-Base interactions energy: -249.576 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.319 local terms energy: -97.788679 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -340.495928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.495928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.495928 (E_RNA) where: Base-Base interactions energy: -245.119 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.070 local terms energy: -95.307186 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -335.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.271734 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.098 local terms energy: -100.264624 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -343.724648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724648 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.086 local terms energy: -107.039127 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -28.333 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -322.561956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.561956 (E_RNA) where: Base-Base interactions energy: -226.880 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.230 local terms energy: -95.452112 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -26.558 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -312.139658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.139658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.139658 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.022 local terms energy: -98.452349 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.748 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -238.798205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.798205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.798205 (E_RNA) where: Base-Base interactions energy: -154.967 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.085 local terms energy: -83.746272 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -220.629362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629362 (E_RNA) where: Base-Base interactions energy: -149.121 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.288 local terms energy: -71.220770 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -170.909647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.909647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.909647 (E_RNA) where: Base-Base interactions energy: -102.769 where: short stacking energy: -55.844 Base-Backbone interact. energy: 0.158 local terms energy: -68.298405 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -106.269516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.269516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.269516 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -41.047 Base-Backbone interact. energy: 1.086 local terms energy: -55.023959 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -340.602365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.602365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.602365 (E_RNA) where: Base-Base interactions energy: -238.716 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.093 local terms energy: -101.792577 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.454 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -347.526217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.526217 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.068 local terms energy: -99.264430 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -27.977 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -329.633896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.633896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.633896 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.241 local terms energy: -101.643460 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -327.175970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175970 (E_RNA) where: Base-Base interactions energy: -234.112 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.107 local terms energy: -92.956819 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -23.282 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -327.687233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687233 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.255 local terms energy: -98.489562 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -323.807780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.807780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.807780 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.186 local terms energy: -99.494061 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -27.747 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -224.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.930037 (E_RNA) where: Base-Base interactions energy: -148.702 where: short stacking energy: -71.957 Base-Backbone interact. energy: -0.806 local terms energy: -75.421807 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -220.378788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378788 (E_RNA) where: Base-Base interactions energy: -139.235 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.212 local terms energy: -80.932340 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -162.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.717081 (E_RNA) where: Base-Base interactions energy: -106.841 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.412 local terms energy: -55.463902 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -8.407 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -93.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109109 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -34.560 Base-Backbone interact. energy: -1.208 local terms energy: -46.193843 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -343.086580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.086580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.086580 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.118 local terms energy: -104.442829 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -335.257508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.257508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.257508 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.639 local terms energy: -109.329705 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.184 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -335.956074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956074 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.158 local terms energy: -100.386371 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -330.994757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994757 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.065 local terms energy: -103.220807 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -28.950 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -323.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064217 (E_RNA) where: Base-Base interactions energy: -226.569 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.004 local terms energy: -96.491005 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -324.703965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.703965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703965 (E_RNA) where: Base-Base interactions energy: -221.769 where: short stacking energy: -101.861 Base-Backbone interact. energy: -0.042 local terms energy: -102.893626 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.734 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -228.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.227488 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.099 local terms energy: -86.139403 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -16.867 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: 74 Temperature: 1.250000 Total energy: -211.181716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.181716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.181716 (E_RNA) where: Base-Base interactions energy: -133.411 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.196 local terms energy: -77.575122 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -175.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711165 (E_RNA) where: Base-Base interactions energy: -102.051 where: short stacking energy: -59.515 Base-Backbone interact. energy: -1.021 local terms energy: -72.639395 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -104.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.580382 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.254 local terms energy: -69.958598 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -6.114 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -345.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865229 (E_RNA) where: Base-Base interactions energy: -246.065 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.907 local terms energy: -98.893570 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -336.990574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.990574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.990574 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.003 local terms energy: -106.936629 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -12.865 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -341.382517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.382517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382517 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -99.321 Base-Backbone interact. energy: 0.576 local terms energy: -105.802853 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -337.807149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.807149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.807149 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.636 local terms energy: -99.024707 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -24.133 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -326.236625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.236625 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.030 local terms energy: -94.487010 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -322.838098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.838098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838098 (E_RNA) where: Base-Base interactions energy: -221.739 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.092 local terms energy: -101.007308 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -28.824 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -207.774768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.774768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.774768 (E_RNA) where: Base-Base interactions energy: -136.343 where: short stacking energy: -67.818 Base-Backbone interact. energy: 3.855 local terms energy: -75.286801 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -205.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.544342 (E_RNA) where: Base-Base interactions energy: -135.232 where: short stacking energy: -56.296 Base-Backbone interact. energy: -0.361 local terms energy: -69.951915 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -191.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.025978 (E_RNA) where: Base-Base interactions energy: -120.639 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.656 local terms energy: -69.731909 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -12.616 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -109.200645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.200645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.200645 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.206 local terms energy: -65.574081 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -6.441 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: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -347.309267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309267 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.016 local terms energy: -112.756600 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -341.159904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.159904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.159904 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.130 local terms energy: -91.605812 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -335.709811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.709811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.709811 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.156 local terms energy: -96.808872 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -337.396635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.396635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.396635 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.023 local terms energy: -103.969115 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -28.931 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -322.801850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801850 (E_RNA) where: Base-Base interactions energy: -222.514 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.101 local terms energy: -100.187131 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.925 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -318.706577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.706577 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -90.833 Base-Backbone interact. energy: -1.520 local terms energy: -96.587980 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.937 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -215.942386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.942386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.942386 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -54.101 Base-Backbone interact. energy: 1.340 local terms energy: -78.949811 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -193.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.380718 (E_RNA) where: Base-Base interactions energy: -128.970 where: short stacking energy: -55.848 Base-Backbone interact. energy: 1.373 local terms energy: -65.784613 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -199.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.985433 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.205 local terms energy: -74.252646 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -15.920 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -101.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971925 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -29.962 Base-Backbone interact. energy: -0.220 local terms energy: -51.116499 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.561 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -343.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.200605 (E_RNA) where: Base-Base interactions energy: -232.401 where: short stacking energy: -103.089 Base-Backbone interact. energy: -2.056 local terms energy: -108.743710 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.304 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -342.406825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.406825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406825 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -103.203 Base-Backbone interact. energy: 0.189 local terms energy: -103.653632 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -340.920532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.920532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.920532 (E_RNA) where: Base-Base interactions energy: -242.012 where: short stacking energy: -97.413 Base-Backbone interact. energy: -1.292 local terms energy: -97.616598 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -332.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.442990 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.093 local terms energy: -99.985596 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -325.457951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.457951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.457951 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -96.398 Base-Backbone interact. energy: -0.013 local terms energy: -98.701967 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -318.906647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906647 (E_RNA) where: Base-Base interactions energy: -221.783 where: short stacking energy: -94.059 Base-Backbone interact. energy: 1.827 local terms energy: -98.950222 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -28.095 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -192.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.086126 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.063 local terms energy: -74.105154 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -193.514975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.514975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.514975 (E_RNA) where: Base-Base interactions energy: -124.274 where: short stacking energy: -62.023 Base-Backbone interact. energy: 0.692 local terms energy: -69.933259 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -190.445196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.445196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.445196 (E_RNA) where: Base-Base interactions energy: -114.780 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.532 local terms energy: -75.133679 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -152.636612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.636612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.636612 (E_RNA) where: Base-Base interactions energy: -95.083 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.972 local terms energy: -56.581550 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.285 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -348.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.735899 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.299 local terms energy: -99.898917 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -28.892 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -340.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251004 (E_RNA) where: Base-Base interactions energy: -244.464 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.304 local terms energy: -95.482837 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -335.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255863 (E_RNA) where: Base-Base interactions energy: -231.296 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.263 local terms energy: -103.696528 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -27.357 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -335.322920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322920 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.243 local terms energy: -95.565377 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -320.568782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.568782 (E_RNA) where: Base-Base interactions energy: -222.427 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.248 local terms energy: -97.894436 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -28.028 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -322.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.876348 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.280 local terms energy: -97.295138 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -206.050227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.050227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.050227 (E_RNA) where: Base-Base interactions energy: -132.034 where: short stacking energy: -59.379 Base-Backbone interact. energy: -1.352 local terms energy: -72.664567 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -175.739366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.739366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.739366 (E_RNA) where: Base-Base interactions energy: -103.117 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.051 local terms energy: -72.571654 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -190.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.142292 (E_RNA) where: Base-Base interactions energy: -113.541 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.209 local terms energy: -76.392571 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -161.050092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.050092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.050092 (E_RNA) where: Base-Base interactions energy: -99.103 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.342 local terms energy: -61.604826 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -347.595329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.595329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.595329 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.197 local terms energy: -94.435438 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -28.888 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: 79 Temperature: 0.950000 Total energy: -350.563082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.563082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.563082 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.283 local terms energy: -104.949083 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -333.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.241142 (E_RNA) where: Base-Base interactions energy: -238.664 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.049 local terms energy: -94.527525 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -345.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.229515 (E_RNA) where: Base-Base interactions energy: -239.829 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.159 local terms energy: -105.241760 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -331.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729441 (E_RNA) where: Base-Base interactions energy: -238.236 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.674 local terms energy: -92.818974 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -24.088 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: 79 Temperature: 1.150000 Total energy: -329.431975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431975 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.666 local terms energy: -83.700485 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.185 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -215.089463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.089463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.089463 (E_RNA) where: Base-Base interactions energy: -138.042 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.620 local terms energy: -76.427536 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -182.340639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340639 (E_RNA) where: Base-Base interactions energy: -120.463 where: short stacking energy: -59.922 Base-Backbone interact. energy: 0.881 local terms energy: -62.758143 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -206.998369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.998369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.998369 (E_RNA) where: Base-Base interactions energy: -119.580 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.792 local terms energy: -86.626602 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -130.210334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.210334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.210334 (E_RNA) where: Base-Base interactions energy: -77.937 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.146 local terms energy: -52.126855 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -3.222 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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -342.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.701030 (E_RNA) where: Base-Base interactions energy: -234.837 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.008 local terms energy: -107.855810 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.998 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -343.930792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.930792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.930792 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.001 local terms energy: -104.850003 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.337 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -338.059974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059974 (E_RNA) where: Base-Base interactions energy: -228.915 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.159 local terms energy: -108.985374 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -323.745005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.745005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.745005 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.303 local terms energy: -100.014959 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -26.970 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -327.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.939019 (E_RNA) where: Base-Base interactions energy: -220.442 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.691 local terms energy: -106.805785 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -320.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.313387 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.101 local terms energy: -92.248596 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -190.096840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.096840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.096840 (E_RNA) where: Base-Base interactions energy: -118.251 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.193 local terms energy: -71.652816 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -214.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.895706 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -68.910 Base-Backbone interact. energy: 0.265 local terms energy: -72.696620 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -169.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.823203 (E_RNA) where: Base-Base interactions energy: -93.802 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.099 local terms energy: -75.922131 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -93.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.635960 (E_RNA) where: Base-Base interactions energy: -28.246 where: short stacking energy: -28.246 Base-Backbone interact. energy: 1.490 local terms energy: -66.880155 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -341.030863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030863 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.292 local terms energy: -108.299016 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.249 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: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -340.669601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669601 (E_RNA) where: Base-Base interactions energy: -238.040 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.203 local terms energy: -102.426668 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -346.686375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.686375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.686375 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.017 local terms energy: -103.701446 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -30.117 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -332.259150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.259150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.259150 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.018 local terms energy: -107.056413 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -320.365918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.365918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.365918 (E_RNA) where: Base-Base interactions energy: -222.730 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.153 local terms energy: -97.483195 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -318.014748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.014748 (E_RNA) where: Base-Base interactions energy: -220.987 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.291 local terms energy: -96.736962 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -203.785181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.785181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.785181 (E_RNA) where: Base-Base interactions energy: -128.438 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.325 local terms energy: -75.022531 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -14.965 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -187.386546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.386546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.386546 (E_RNA) where: Base-Base interactions energy: -118.406 where: short stacking energy: -60.986 Base-Backbone interact. energy: 1.012 local terms energy: -69.992835 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -178.620420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.620420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.620420 (E_RNA) where: Base-Base interactions energy: -104.492 where: short stacking energy: -54.856 Base-Backbone interact. energy: -0.387 local terms energy: -73.741496 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -118.657874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657874 (E_RNA) where: Base-Base interactions energy: -59.191 where: short stacking energy: -22.563 Base-Backbone interact. energy: -0.217 local terms energy: -59.250449 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -343.014663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.014663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.014663 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.721 local terms energy: -112.214544 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -346.987623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.987623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.987623 (E_RNA) where: Base-Base interactions energy: -245.592 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.137 local terms energy: -101.532784 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -26.399 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -337.295702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.295702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.295702 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.005 local terms energy: -107.254583 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -339.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.634326 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.003 local terms energy: -109.037138 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -325.305609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.305609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.305609 (E_RNA) where: Base-Base interactions energy: -226.359 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.248 local terms energy: -98.698917 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -314.171563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.171563 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.201 local terms energy: -89.865789 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -187.394405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394405 (E_RNA) where: Base-Base interactions energy: -109.736 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.612 local terms energy: -77.046722 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -195.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.747884 (E_RNA) where: Base-Base interactions energy: -118.381 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.585 local terms energy: -76.782352 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -184.203841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.203841 (E_RNA) where: Base-Base interactions energy: -119.333 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.126 local terms energy: -64.744673 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -95.170686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.170686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.170686 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -27.422 Base-Backbone interact. energy: -0.543 local terms energy: -50.538274 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -348.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886331 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.575 local terms energy: -102.206423 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -34.308 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -344.431727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.431727 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.151 local terms energy: -103.840891 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -29.840 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: 83 Temperature: 1.000000 Total energy: -341.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.833689 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.167 local terms energy: -105.390559 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -333.825208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.825208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.825208 (E_RNA) where: Base-Base interactions energy: -234.443 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.178 local terms energy: -99.204708 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -325.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.100002 (E_RNA) where: Base-Base interactions energy: -231.208 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.074 local terms energy: -93.817633 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -315.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.789460 (E_RNA) where: Base-Base interactions energy: -217.467 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.040 local terms energy: -98.282379 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -207.042301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.042301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042301 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.064 local terms energy: -78.115666 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -193.396672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396672 (E_RNA) where: Base-Base interactions energy: -122.138 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.458 local terms energy: -70.801202 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -202.191826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.191826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.191826 (E_RNA) where: Base-Base interactions energy: -126.810 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.634 local terms energy: -74.748356 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -112.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.755226 (E_RNA) where: Base-Base interactions energy: -46.536 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.236 local terms energy: -65.982974 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -4.742 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -347.662350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.662350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662350 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.056 local terms energy: -111.655856 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -344.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922375 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.910 local terms energy: -106.112538 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -31.643 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: 84 Temperature: 1.000000 Total energy: -337.213833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213833 (E_RNA) where: Base-Base interactions energy: -235.839 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.009 local terms energy: -101.365710 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -336.722271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.722271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.722271 (E_RNA) where: Base-Base interactions energy: -235.886 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.001 local terms energy: -100.834833 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -331.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.107014 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -95.434 Base-Backbone interact. energy: -1.788 local terms energy: -103.689625 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.705 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -316.735475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.735475 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.015 local terms energy: -99.339144 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -29.550 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -188.951507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.951507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.951507 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -51.993 Base-Backbone interact. energy: 0.383 local terms energy: -73.306503 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -202.936628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.936628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.936628 (E_RNA) where: Base-Base interactions energy: -124.999 where: short stacking energy: -71.583 Base-Backbone interact. energy: 0.380 local terms energy: -78.317185 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -188.470937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.470937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.470937 (E_RNA) where: Base-Base interactions energy: -108.467 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.106 local terms energy: -79.898876 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -148.757440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.757440 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.036 local terms energy: -62.975040 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -8.098 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -344.774917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.774917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.774917 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.178 local terms energy: -108.012658 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -18.239 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -340.629398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.629398 (E_RNA) where: Base-Base interactions energy: -234.997 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.006 local terms energy: -105.626746 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -31.172 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -338.427044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.427044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427044 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.065 local terms energy: -102.453909 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -334.356742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356742 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.002 local terms energy: -98.794885 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -30.302 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -325.586602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.586602 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.091 local terms energy: -91.224735 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -24.431 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -317.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.153860 (E_RNA) where: Base-Base interactions energy: -220.276 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.135 local terms energy: -96.742660 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -212.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771284 (E_RNA) where: Base-Base interactions energy: -133.485 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.117 local terms energy: -79.169919 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -200.854247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.854247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.854247 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -60.188 Base-Backbone interact. energy: -0.169 local terms energy: -76.611885 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -196.969924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.969924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.969924 (E_RNA) where: Base-Base interactions energy: -121.522 where: short stacking energy: -65.572 Base-Backbone interact. energy: -0.051 local terms energy: -75.397558 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -98.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482141 (E_RNA) where: Base-Base interactions energy: -51.881 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.204 local terms energy: -46.397482 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -5.961 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -347.383827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383827 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.003 local terms energy: -108.354646 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -348.302347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.302347 (E_RNA) where: Base-Base interactions energy: -239.500 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.868 local terms energy: -107.934455 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -33.150 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -335.021010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021010 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.038 local terms energy: -96.528427 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -344.956886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.956886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.956886 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.013 local terms energy: -103.682529 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -323.014879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.014879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.014879 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.357 local terms energy: -94.284764 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -322.587422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.587422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.587422 (E_RNA) where: Base-Base interactions energy: -224.391 where: short stacking energy: -96.280 Base-Backbone interact. energy: -0.043 local terms energy: -98.153571 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -209.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233377 (E_RNA) where: Base-Base interactions energy: -133.014 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.926 local terms energy: -75.292520 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -207.812463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.812463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812463 (E_RNA) where: Base-Base interactions energy: -129.556 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.021 local terms energy: -78.235465 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -187.199544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.199544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.199544 (E_RNA) where: Base-Base interactions energy: -116.475 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.087 local terms energy: -70.637895 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -12.082 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: 86 Temperature: 1.350000 Total energy: -109.764552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.764552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.764552 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -29.841 Base-Backbone interact. energy: -0.095 local terms energy: -60.616352 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -351.229417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.229417 (E_RNA) where: Base-Base interactions energy: -237.609 where: short stacking energy: -104.399 Base-Backbone interact. energy: -3.165 local terms energy: -110.455177 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -31.238 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -340.406505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.406505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.406505 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.002 local terms energy: -100.265931 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -29.608 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -342.012174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012174 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.244 local terms energy: -98.520045 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.085 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -343.474988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.474988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.474988 (E_RNA) where: Base-Base interactions energy: -236.311 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.114 local terms energy: -107.050898 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -322.600956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600956 (E_RNA) where: Base-Base interactions energy: -224.422 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.708 local terms energy: -97.471924 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -326.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.601714 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.319 local terms energy: -99.722013 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -29.550 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -202.748539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.748539 (E_RNA) where: Base-Base interactions energy: -133.020 where: short stacking energy: -67.530 Base-Backbone interact. energy: 0.098 local terms energy: -69.827365 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -188.204018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.204018 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.404 local terms energy: -71.279333 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -198.995506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.995506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.995506 (E_RNA) where: Base-Base interactions energy: -117.372 where: short stacking energy: -48.609 Base-Backbone interact. energy: 3.098 local terms energy: -84.721683 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -113.867496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.867496 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -29.081 Base-Backbone interact. energy: -0.217 local terms energy: -63.494591 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -349.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.965368 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.059 local terms energy: -105.659111 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -349.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380578 (E_RNA) where: Base-Base interactions energy: -243.904 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.001 local terms energy: -105.475511 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -330.798856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.798856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.798856 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -93.632 Base-Backbone interact. energy: -1.057 local terms energy: -99.277076 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.256 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -335.379659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.379659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.379659 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.686 local terms energy: -109.612305 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.829 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -330.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.221928 (E_RNA) where: Base-Base interactions energy: -239.758 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.048 local terms energy: -90.416783 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -11.505 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -320.121169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121169 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.219 local terms energy: -95.699865 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -192.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.498877 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -72.558 Base-Backbone interact. energy: 1.746 local terms energy: -64.538716 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -14.115 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -212.779394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.779394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779394 (E_RNA) where: Base-Base interactions energy: -129.084 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.118 local terms energy: -83.577683 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -184.926726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926726 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.286 local terms energy: -76.066003 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -109.176781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.176781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.176781 (E_RNA) where: Base-Base interactions energy: -51.932 where: short stacking energy: -30.117 Base-Backbone interact. energy: 0.080 local terms energy: -57.325333 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -351.459873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.459873 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.001 local terms energy: -109.599599 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -29.686 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -343.073205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.073205 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.002 local terms energy: -112.705380 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -325.135010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.135010 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.039 local terms energy: -98.573405 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -325.628056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.628056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.628056 (E_RNA) where: Base-Base interactions energy: -226.376 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.198 local terms energy: -99.054574 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -334.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682862 (E_RNA) where: Base-Base interactions energy: -242.307 where: short stacking energy: -106.005 Base-Backbone interact. energy: -0.086 local terms energy: -92.289888 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -309.672212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.672212 (E_RNA) where: Base-Base interactions energy: -229.204 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.155 local terms energy: -80.313176 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -211.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.354168 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -73.636 Base-Backbone interact. energy: 2.278 local terms energy: -87.238743 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.235 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: 89 Temperature: 1.250000 Total energy: -245.707630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707630 (E_RNA) where: Base-Base interactions energy: -156.839 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.556 local terms energy: -88.312215 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -187.805738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805738 (E_RNA) where: Base-Base interactions energy: -118.349 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.479 local terms energy: -68.977016 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -101.307254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.307254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.307254 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.156 local terms energy: -60.037085 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -348.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614892 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.001 local terms energy: -106.904757 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -30.225 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -348.698099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.698099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.698099 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.011 local terms energy: -108.047725 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -30.030 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -329.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592597 (E_RNA) where: Base-Base interactions energy: -228.221 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.068 local terms energy: -101.303429 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -332.137462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.137462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137462 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.001 local terms energy: -104.546278 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -326.349677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.349677 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -93.065 Base-Backbone interact. energy: -0.205 local terms energy: -98.403355 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -27.208 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -316.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603451 (E_RNA) where: Base-Base interactions energy: -226.987 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.001 local terms energy: -89.615645 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -257.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305009 (E_RNA) where: Base-Base interactions energy: -178.291 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.104 local terms energy: -78.909813 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -195.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.401121 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.397 local terms energy: -75.987612 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -197.259289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.259289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.259289 (E_RNA) where: Base-Base interactions energy: -116.390 where: short stacking energy: -51.394 Base-Backbone interact. energy: 0.532 local terms energy: -81.400755 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -16.049 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -101.897443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.897443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.897443 (E_RNA) where: Base-Base interactions energy: -38.181 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.200 local terms energy: -63.516430 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -348.620763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620763 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.294 local terms energy: -108.421421 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -340.258541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.258541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.258541 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.043 local terms energy: -104.683409 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -338.796460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796460 (E_RNA) where: Base-Base interactions energy: -241.116 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.005 local terms energy: -97.674642 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -331.724557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.724557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724557 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -95.823 Base-Backbone interact. energy: 0.013 local terms energy: -105.317436 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -15.707 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -321.520957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.520957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520957 (E_RNA) where: Base-Base interactions energy: -230.266 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.204 local terms energy: -91.051460 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -22.529 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -324.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.189284 (E_RNA) where: Base-Base interactions energy: -233.719 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.126 local terms energy: -90.344265 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -270.189588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.189588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.189588 (E_RNA) where: Base-Base interactions energy: -181.050 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.106 local terms energy: -89.034016 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -190.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.960138 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -50.894 Base-Backbone interact. energy: -1.235 local terms energy: -93.090361 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.873 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -178.170329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.170329 (E_RNA) where: Base-Base interactions energy: -108.818 where: short stacking energy: -53.713 Base-Backbone interact. energy: -0.089 local terms energy: -69.263258 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -101.022370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022370 (E_RNA) where: Base-Base interactions energy: -48.753 where: short stacking energy: -29.036 Base-Backbone interact. energy: 0.842 local terms energy: -53.110866 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: 2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -344.916488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.916488 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.002 local terms energy: -105.217075 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -30.682 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -340.645397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645397 (E_RNA) where: Base-Base interactions energy: -239.175 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.165 local terms energy: -101.305499 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -341.866997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866997 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -96.867 Base-Backbone interact. energy: -0.422 local terms energy: -102.173269 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -30.054 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -330.274253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.274253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.274253 (E_RNA) where: Base-Base interactions energy: -229.954 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.006 local terms energy: -100.315116 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -333.863015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.863015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.863015 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.078 local terms energy: -94.452617 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -325.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561969 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -100.953 Base-Backbone interact. energy: 0.023 local terms energy: -93.357875 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -254.401349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.401349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.401349 (E_RNA) where: Base-Base interactions energy: -163.939 where: short stacking energy: -72.036 Base-Backbone interact. energy: -1.623 local terms energy: -88.839288 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -189.465069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.465069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.465069 (E_RNA) where: Base-Base interactions energy: -113.227 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.522 local terms energy: -75.715889 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -201.607882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.607882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.607882 (E_RNA) where: Base-Base interactions energy: -132.026 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.263 local terms energy: -69.319011 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -4.434 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -108.150527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150527 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.235 local terms energy: -58.289396 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -346.457423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457423 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.052 local terms energy: -112.144808 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.481 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -350.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.538815 (E_RNA) where: Base-Base interactions energy: -246.233 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.042 local terms energy: -104.264139 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -335.878241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.878241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.878241 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.316 local terms energy: -105.147340 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -330.916625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916625 (E_RNA) where: Base-Base interactions energy: -235.283 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.396 local terms energy: -95.237690 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.347 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -332.483360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.483360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.483360 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.010 local terms energy: -101.729419 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -322.968575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968575 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.272 local terms energy: -91.070670 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -251.228231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.228231 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.616 local terms energy: -85.570354 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -205.457019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.457019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.457019 (E_RNA) where: Base-Base interactions energy: -127.247 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.747 local terms energy: -77.462722 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -16.739 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -179.120743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.120743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.120743 (E_RNA) where: Base-Base interactions energy: -100.678 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.016 local terms energy: -78.426911 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -10.212 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -92.306005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.306005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.306005 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -22.711 Base-Backbone interact. energy: 1.154 local terms energy: -47.477782 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -344.386108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.386108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386108 (E_RNA) where: Base-Base interactions energy: -241.214 where: short stacking energy: -90.364 Base-Backbone interact. energy: -1.466 local terms energy: -101.705784 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -342.811962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.811962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811962 (E_RNA) where: Base-Base interactions energy: -234.884 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.071 local terms energy: -107.856816 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.743 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -342.634178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.634178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.634178 (E_RNA) where: Base-Base interactions energy: -236.376 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.001 local terms energy: -106.257230 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -332.876664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.876664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.876664 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.004 local terms energy: -103.280632 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -322.527860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.527860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.527860 (E_RNA) where: Base-Base interactions energy: -228.596 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.450 local terms energy: -93.482424 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -324.111697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111697 (E_RNA) where: Base-Base interactions energy: -226.793 where: short stacking energy: -95.949 Base-Backbone interact. energy: -1.822 local terms energy: -95.496826 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -32.590 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -254.537885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.537885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.537885 (E_RNA) where: Base-Base interactions energy: -159.177 where: short stacking energy: -80.998 Base-Backbone interact. energy: -0.650 local terms energy: -94.711572 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -21.115 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -209.066288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.066288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066288 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -63.058 Base-Backbone interact. energy: 0.521 local terms energy: -73.861144 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -173.070397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.070397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.070397 (E_RNA) where: Base-Base interactions energy: -100.651 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.143 local terms energy: -72.277112 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -6.470 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -90.387841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.387841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387841 (E_RNA) where: Base-Base interactions energy: -32.381 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.120 local terms energy: -57.887270 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -344.196339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.196339 (E_RNA) where: Base-Base interactions energy: -238.755 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.652 local terms energy: -104.789061 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -349.609818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.609818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.609818 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.680 local terms energy: -107.632601 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -25.949 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -337.895397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.895397 (E_RNA) where: Base-Base interactions energy: -238.504 where: short stacking energy: -107.657 Base-Backbone interact. energy: 1.515 local terms energy: -100.906545 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -30.172 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -326.622272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.622272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622272 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.283 local terms energy: -96.320465 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -15.718 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -330.316734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.316734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.316734 (E_RNA) where: Base-Base interactions energy: -226.023 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.029 local terms energy: -104.264089 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -318.812911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.812911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812911 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.824 local terms energy: -92.683160 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -25.939 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -243.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.688763 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.396 local terms energy: -84.269204 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -190.281489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281489 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.227 local terms energy: -72.165211 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -8.321 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -195.588622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.588622 (E_RNA) where: Base-Base interactions energy: -123.854 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.183 local terms energy: -71.551169 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -157.118890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.118890 (E_RNA) where: Base-Base interactions energy: -100.473 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.508 local terms energy: -56.137741 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -346.753184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.753184 (E_RNA) where: Base-Base interactions energy: -238.631 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.515 local terms energy: -107.607233 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -33.742 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -337.087428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.087428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087428 (E_RNA) where: Base-Base interactions energy: -228.827 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.456 local terms energy: -107.804117 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -330.093037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.093037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.093037 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.004 local terms energy: -101.957492 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.145 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -333.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.844399 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.103 local terms energy: -98.636007 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -326.860029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.860029 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.703 local terms energy: -96.943428 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -319.944725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.944725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944725 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.108 local terms energy: -90.932932 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -250.764423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.764423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.764423 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.355 local terms energy: -79.328782 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -197.960059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.960059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.960059 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.132 local terms energy: -77.853027 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -11.421 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -204.154394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.154394 (E_RNA) where: Base-Base interactions energy: -131.514 where: short stacking energy: -48.264 Base-Backbone interact. energy: 1.642 local terms energy: -74.282586 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -8.920 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -139.034285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.034285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.034285 (E_RNA) where: Base-Base interactions energy: -81.742 where: short stacking energy: -38.682 Base-Backbone interact. energy: 1.132 local terms energy: -58.424185 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -355.424902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.424902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.424902 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -108.825 Base-Backbone interact. energy: -0.042 local terms energy: -104.750534 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -29.368 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -350.390734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390734 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.002 local terms energy: -108.777782 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -29.310 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -342.248698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.248698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.248698 (E_RNA) where: Base-Base interactions energy: -234.425 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.011 local terms energy: -107.812763 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -332.312170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312170 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.026 local terms energy: -95.352893 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -24.073 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: 97 Temperature: 1.100000 Total energy: -329.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.565487 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.092 local terms energy: -96.546990 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.777 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: 97 Temperature: 1.150000 Total energy: -325.814452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814452 (E_RNA) where: Base-Base interactions energy: -234.913 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.326 local terms energy: -90.575376 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -263.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.373183 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.271 local terms energy: -82.358756 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -201.934683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.934683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.934683 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.919 local terms energy: -67.449204 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -8.689 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -176.708411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.708411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.708411 (E_RNA) where: Base-Base interactions energy: -102.472 where: short stacking energy: -54.934 Base-Backbone interact. energy: 0.244 local terms energy: -74.479880 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.206308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.206308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.206308 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -31.082 Base-Backbone interact. energy: 0.901 local terms energy: -71.429063 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -344.054445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054445 (E_RNA) where: Base-Base interactions energy: -238.322 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.286 local terms energy: -105.446585 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -344.384310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.384310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.384310 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -98.794 Base-Backbone interact. energy: -2.400 local terms energy: -109.623697 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -339.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.957628 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -105.803 Base-Backbone interact. energy: -0.302 local terms energy: -105.070165 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -330.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.375844 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.047 local terms energy: -96.889114 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -14.227 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -327.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955324 (E_RNA) where: Base-Base interactions energy: -238.908 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.086 local terms energy: -88.961964 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -325.709840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.709840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.709840 (E_RNA) where: Base-Base interactions energy: -227.569 where: short stacking energy: -96.326 Base-Backbone interact. energy: -1.221 local terms energy: -96.919014 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -30.274 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: 98 Temperature: 1.200000 Total energy: -262.933780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.933780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.933780 (E_RNA) where: Base-Base interactions energy: -168.555 where: short stacking energy: -77.749 Base-Backbone interact. energy: -0.884 local terms energy: -93.494619 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -205.269276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.269276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.269276 (E_RNA) where: Base-Base interactions energy: -129.119 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.319 local terms energy: -75.831934 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -205.244239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.244239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.244239 (E_RNA) where: Base-Base interactions energy: -136.650 where: short stacking energy: -57.891 Base-Backbone interact. energy: -0.731 local terms energy: -67.863965 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -16.368 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -96.576392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.576392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.576392 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.267 local terms energy: -58.990980 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -348.509781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.509781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.509781 (E_RNA) where: Base-Base interactions energy: -242.931 where: short stacking energy: -104.210 Base-Backbone interact. energy: -0.368 local terms energy: -105.210876 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.666 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -350.192182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.192182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.192182 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -106.672 Base-Backbone interact. energy: 0.510 local terms energy: -107.931694 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -343.879565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879565 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.011 local terms energy: -105.778315 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -28.728 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -336.183603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.183603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.183603 (E_RNA) where: Base-Base interactions energy: -242.619 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.154 local terms energy: -93.410728 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -9.092 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -327.919527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.919527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.919527 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.002 local terms energy: -96.993193 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -317.077919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.077919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.077919 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.037 local terms energy: -97.193166 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -241.663976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.663976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.663976 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.032 local terms energy: -89.131564 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -194.201686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.201686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.201686 (E_RNA) where: Base-Base interactions energy: -120.917 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.124 local terms energy: -73.161198 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -171.570518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.570518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.570518 (E_RNA) where: Base-Base interactions energy: -109.926 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.198 local terms energy: -61.446409 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -116.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.297956 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -28.331 Base-Backbone interact. energy: -0.555 local terms energy: -49.368462 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: 8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -353.388675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.388675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.388675 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.018 local terms energy: -110.045763 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -31.359 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: 100 Temperature: 0.950000 Total energy: -341.983202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.983202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.983202 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.854 local terms energy: -106.416962 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -338.790319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.790319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.790319 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.401 local terms energy: -99.244276 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -331.071032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071032 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -90.312 Base-Backbone interact. energy: -1.389 local terms energy: -91.404176 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -318.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.944077 (E_RNA) where: Base-Base interactions energy: -227.285 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.287 local terms energy: -91.372176 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -317.464518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464518 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.105 local terms energy: -88.992147 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -254.658651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.658651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.658651 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.185 local terms energy: -81.420013 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -5.858 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -219.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961752 (E_RNA) where: Base-Base interactions energy: -139.751 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.532 local terms energy: -79.678990 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -174.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863858 (E_RNA) where: Base-Base interactions energy: -106.389 where: short stacking energy: -60.803 Base-Backbone interact. energy: 0.344 local terms energy: -68.819085 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -105.072601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.072601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072601 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -40.414 Base-Backbone interact. energy: 0.841 local terms energy: -60.809591 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -347.352365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.352365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352365 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.003 local terms energy: -107.059700 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.044 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -347.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.109393 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.009 local terms energy: -108.997257 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -339.725007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.725007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.725007 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.001 local terms energy: -99.963654 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -339.010157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010157 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.926 local terms energy: -85.940910 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -325.696358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.696358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.696358 (E_RNA) where: Base-Base interactions energy: -236.661 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.997 local terms energy: -88.037943 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -322.291792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.291792 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.076 local terms energy: -84.341069 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -260.258079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.258079 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.808 local terms energy: -90.820082 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -218.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.886824 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.116 local terms energy: -74.553722 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -170.574653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.574653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.574653 (E_RNA) where: Base-Base interactions energy: -101.428 where: short stacking energy: -48.120 Base-Backbone interact. energy: -0.197 local terms energy: -68.949563 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -92.453370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.453370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.453370 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.212 local terms energy: -59.195487 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -351.412484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412484 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -106.541 Base-Backbone interact. energy: 0.341 local terms energy: -108.022480 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -28.590 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -346.549653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.549653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.549653 (E_RNA) where: Base-Base interactions energy: -242.406 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.177 local terms energy: -103.966648 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -338.852871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.852871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852871 (E_RNA) where: Base-Base interactions energy: -231.071 where: short stacking energy: -96.406 Base-Backbone interact. energy: -1.378 local terms energy: -106.403614 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -27.667 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -328.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032870 (E_RNA) where: Base-Base interactions energy: -228.196 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.001 local terms energy: -99.835942 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -28.908 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -333.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908295 (E_RNA) where: Base-Base interactions energy: -238.400 where: short stacking energy: -93.270 Base-Backbone interact. energy: -1.397 local terms energy: -94.111105 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.085 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -314.347894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347894 (E_RNA) where: Base-Base interactions energy: -216.876 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.087 local terms energy: -97.385131 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -25.860 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -251.626804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.626804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.626804 (E_RNA) where: Base-Base interactions energy: -163.536 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.037 local terms energy: -88.053648 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -245.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.019649 (E_RNA) where: Base-Base interactions energy: -164.552 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.004 local terms energy: -80.463077 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -178.569489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.569489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.569489 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.365 local terms energy: -72.107132 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -103.901835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901835 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.640 local terms energy: -61.240379 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -14.388 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -348.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123841 (E_RNA) where: Base-Base interactions energy: -248.098 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.009 local terms energy: -100.016633 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -349.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.816360 (E_RNA) where: Base-Base interactions energy: -239.456 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.022 local terms energy: -110.337796 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.526 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -337.936843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.936843 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.018 local terms energy: -102.141061 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -33.560 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -335.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.002907 (E_RNA) where: Base-Base interactions energy: -226.269 where: short stacking energy: -91.474 Base-Backbone interact. energy: -1.115 local terms energy: -107.618973 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -327.122170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.122170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.122170 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.233 local terms energy: -91.644085 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -320.403788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.403788 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.211 local terms energy: -98.142850 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -249.257005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.257005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.257005 (E_RNA) where: Base-Base interactions energy: -165.585 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.009 local terms energy: -83.663587 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -202.876433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.876433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.876433 (E_RNA) where: Base-Base interactions energy: -126.838 where: short stacking energy: -48.010 Base-Backbone interact. energy: 0.706 local terms energy: -76.744773 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -239.213206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.213206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.213206 (E_RNA) where: Base-Base interactions energy: -159.205 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.539 local terms energy: -79.468786 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.042 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -94.871632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.871632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.871632 (E_RNA) where: Base-Base interactions energy: -28.019 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.760 local terms energy: -66.092830 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -344.055321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.055321 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -106.626 Base-Backbone interact. energy: 0.120 local terms energy: -103.539753 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -333.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175265 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -100.871 Base-Backbone interact. energy: 1.865 local terms energy: -109.457296 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -336.251144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.251144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.251144 (E_RNA) where: Base-Base interactions energy: -249.262 where: short stacking energy: -93.961 Base-Backbone interact. energy: -0.417 local terms energy: -86.572571 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -25.682 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -329.203056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203056 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.433 local terms energy: -85.375618 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -319.752970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.752970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.752970 (E_RNA) where: Base-Base interactions energy: -224.585 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.005 local terms energy: -95.163192 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -326.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689856 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -97.490 Base-Backbone interact. energy: -0.026 local terms energy: -93.571098 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -25.161 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -236.360225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.360225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.360225 (E_RNA) where: Base-Base interactions energy: -145.171 where: short stacking energy: -62.008 Base-Backbone interact. energy: -1.294 local terms energy: -89.895622 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -236.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.612093 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.188 local terms energy: -87.134744 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -201.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.960345 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.237 local terms energy: -78.428376 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -106.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.333571 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -19.097 Base-Backbone interact. energy: -0.287 local terms energy: -62.186701 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -349.709062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.709062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.709062 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.007 local terms energy: -110.478316 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -15.593 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -340.683965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.683965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683965 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.042 local terms energy: -101.479057 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.723 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -353.380309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380309 (E_RNA) where: Base-Base interactions energy: -241.143 where: short stacking energy: -104.765 Base-Backbone interact. energy: -1.250 local terms energy: -110.987824 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -333.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.046367 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.002 local terms energy: -101.013650 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.978 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -306.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.070242 (E_RNA) where: Base-Base interactions energy: -218.906 where: short stacking energy: -96.398 Base-Backbone interact. energy: -0.723 local terms energy: -86.441525 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -26.754 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -315.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.921577 (E_RNA) where: Base-Base interactions energy: -219.609 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.000 local terms energy: -96.312019 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -27.024 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -233.954753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.954753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.954753 (E_RNA) where: Base-Base interactions energy: -154.574 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.103 local terms energy: -79.277947 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -229.420705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.420705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.420705 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -67.950 Base-Backbone interact. energy: 0.718 local terms energy: -75.179623 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.556 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -207.312522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.312522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.312522 (E_RNA) where: Base-Base interactions energy: -135.641 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.078 local terms energy: -71.594218 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -94.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.508425 (E_RNA) where: Base-Base interactions energy: -36.058 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.403 local terms energy: -58.047908 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -351.937865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.937865 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.590 local terms energy: -104.961822 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -337.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.513080 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.802 local terms energy: -99.346688 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.090 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -348.769900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769900 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.734 local terms energy: -108.764155 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -329.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.003860 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.109 local terms energy: -92.935374 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -330.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.026281 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.013 local terms energy: -87.337411 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -311.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975687 (E_RNA) where: Base-Base interactions energy: -228.175 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.194 local terms energy: -83.607074 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.532 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -219.567987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.567987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.567987 (E_RNA) where: Base-Base interactions energy: -152.059 where: short stacking energy: -62.419 Base-Backbone interact. energy: -0.327 local terms energy: -67.182865 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -232.807137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.807137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.807137 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.083 local terms energy: -72.571909 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -199.557685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.557685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.557685 (E_RNA) where: Base-Base interactions energy: -131.695 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.440 local terms energy: -67.421927 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -103.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.924815 (E_RNA) where: Base-Base interactions energy: -46.130 where: short stacking energy: -37.942 Base-Backbone interact. energy: -0.165 local terms energy: -57.630521 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -4.325 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: 107 Temperature: 0.900000 Total energy: -342.961111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961111 (E_RNA) where: Base-Base interactions energy: -240.031 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.123 local terms energy: -102.806396 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.296 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -340.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100352 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -109.687 Base-Backbone interact. energy: 0.115 local terms energy: -101.522502 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.077 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -338.777935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.777935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.777935 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.001 local terms energy: -106.200370 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -339.551536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.551536 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.291 local terms energy: -107.264289 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -318.475279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475279 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.121 local terms energy: -90.328215 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -318.379171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.379171 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.005 local terms energy: -93.854833 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -23.657 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: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -242.381270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.381270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.381270 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -79.456 Base-Backbone interact. energy: 0.088 local terms energy: -73.959837 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -209.175601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.175601 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.187 local terms energy: -77.891980 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -194.283125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.283125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.283125 (E_RNA) where: Base-Base interactions energy: -122.757 where: short stacking energy: -56.503 Base-Backbone interact. energy: -0.072 local terms energy: -71.453712 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -103.681555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.681555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.681555 (E_RNA) where: Base-Base interactions energy: -39.256 where: short stacking energy: -34.182 Base-Backbone interact. energy: 0.412 local terms energy: -64.837568 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -2.594 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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -349.336617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336617 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.030 local terms energy: -102.424289 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -348.032928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032928 (E_RNA) where: Base-Base interactions energy: -236.968 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.449 local terms energy: -110.615615 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -334.617253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.617253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.617253 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -101.485 Base-Backbone interact. energy: 0.067 local terms energy: -96.662883 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -327.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.560336 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -92.502 Base-Backbone interact. energy: 2.130 local terms energy: -101.149020 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -28.243 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -332.653517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.653517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653517 (E_RNA) where: Base-Base interactions energy: -230.145 where: short stacking energy: -103.998 Base-Backbone interact. energy: 0.627 local terms energy: -103.134572 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.908 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -321.896946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.896946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.896946 (E_RNA) where: Base-Base interactions energy: -225.921 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.043 local terms energy: -95.933047 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -27.116 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -230.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174526 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.136 local terms energy: -80.199181 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -192.342194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.342194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.342194 (E_RNA) where: Base-Base interactions energy: -125.961 where: short stacking energy: -62.666 Base-Backbone interact. energy: -1.543 local terms energy: -64.838400 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -194.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.970963 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -50.002 Base-Backbone interact. energy: 0.140 local terms energy: -67.965312 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -101.171044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.171044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.171044 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -35.591 Base-Backbone interact. energy: -0.240 local terms energy: -58.427306 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -353.687474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.687474 (E_RNA) where: Base-Base interactions energy: -243.626 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.110 local terms energy: -109.951297 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -337.840879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.840879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.840879 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -104.359 Base-Backbone interact. energy: 0.808 local terms energy: -103.518346 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -335.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.102928 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -99.031 Base-Backbone interact. energy: 0.671 local terms energy: -98.944578 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -332.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.947727 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.002 local terms energy: -104.424510 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -30.994 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -321.429088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.429088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429088 (E_RNA) where: Base-Base interactions energy: -224.456 where: short stacking energy: -91.136 Base-Backbone interact. energy: 0.273 local terms energy: -97.246593 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -324.555888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.555888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.555888 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.329 local terms energy: -94.279901 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.851 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -217.368749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368749 (E_RNA) where: Base-Base interactions energy: -140.603 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.312 local terms energy: -76.453844 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -196.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.768981 (E_RNA) where: Base-Base interactions energy: -116.681 where: short stacking energy: -65.096 Base-Backbone interact. energy: -1.130 local terms energy: -78.958630 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -200.097772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.097772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.097772 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.285 local terms energy: -75.049838 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -100.334624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.334624 (E_RNA) where: Base-Base interactions energy: -28.331 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.069 local terms energy: -71.935152 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -7.232 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -349.589259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.589259 (E_RNA) where: Base-Base interactions energy: -246.994 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.212 local terms energy: -102.382914 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.212 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -346.003725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.003725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003725 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.691 local terms energy: -102.902773 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.921 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -333.693903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.693903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693903 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.966 local terms energy: -90.875707 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -335.594206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.594206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.594206 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.001 local terms energy: -109.667632 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -330.150572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.150572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.150572 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.065 local terms energy: -105.607167 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -324.020027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.020027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.020027 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.027 local terms energy: -104.312667 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.478 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -214.130672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.130672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.130672 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -64.887 Base-Backbone interact. energy: -1.188 local terms energy: -82.242493 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -195.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.441751 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.080 local terms energy: -76.859028 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -182.433565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.433565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.433565 (E_RNA) where: Base-Base interactions energy: -118.351 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.161 local terms energy: -63.922131 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -100.430429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.430429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.430429 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.472 local terms energy: -63.938592 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -341.046916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.046916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.046916 (E_RNA) where: Base-Base interactions energy: -244.358 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.166 local terms energy: -96.523876 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -30.307 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -343.870270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870270 (E_RNA) where: Base-Base interactions energy: -246.053 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.039 local terms energy: -97.778658 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -31.141 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -340.140356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.140356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.140356 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.002 local terms energy: -99.158334 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -344.566646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.566646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566646 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.648 local terms energy: -99.135886 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -28.762 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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -330.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748590 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.006 local terms energy: -100.160246 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -327.621325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621325 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.504 local terms energy: -97.910690 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -11.158 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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -211.234944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.234944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.234944 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.088 local terms energy: -75.003925 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -206.681246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.681246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.681246 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -66.111 Base-Backbone interact. energy: -1.205 local terms energy: -74.233610 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -175.546572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.546572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.546572 (E_RNA) where: Base-Base interactions energy: -102.724 where: short stacking energy: -54.356 Base-Backbone interact. energy: 3.641 local terms energy: -76.462814 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -122.569932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.569932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.569932 (E_RNA) where: Base-Base interactions energy: -45.532 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.228 local terms energy: -76.809916 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -349.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.012373 (E_RNA) where: Base-Base interactions energy: -247.570 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.108 local terms energy: -101.335142 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -339.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559290 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.063 local terms energy: -97.850532 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -29.349 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -336.662232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.662232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662232 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -84.177 Base-Backbone interact. energy: -0.384 local terms energy: -99.442207 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -318.956657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956657 (E_RNA) where: Base-Base interactions energy: -224.818 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.619 local terms energy: -93.519441 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -26.523 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -322.532053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532053 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.245 local terms energy: -101.951282 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -317.340329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.340329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340329 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.071 local terms energy: -94.805012 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -28.550 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -216.781315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.781315 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.561 local terms energy: -71.530911 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -195.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.995685 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -55.139 Base-Backbone interact. energy: 1.253 local terms energy: -70.999953 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -11.011 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -203.275294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.275294 (E_RNA) where: Base-Base interactions energy: -137.129 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.276 local terms energy: -65.871003 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -107.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.755359 (E_RNA) where: Base-Base interactions energy: -50.847 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.147 local terms energy: -56.761417 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -342.797248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.797248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797248 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -106.506 Base-Backbone interact. energy: 1.107 local terms energy: -100.226960 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -28.806 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: 113 Temperature: 0.950000 Total energy: -339.217914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.217914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.217914 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -101.504 Base-Backbone interact. energy: -0.396 local terms energy: -95.940721 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -330.183867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.183867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.183867 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -96.360 Base-Backbone interact. energy: 0.499 local terms energy: -102.485198 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.065 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -338.724990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724990 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.002 local terms energy: -108.541710 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -30.485 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -322.103538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.103538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.103538 (E_RNA) where: Base-Base interactions energy: -222.183 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.022 local terms energy: -99.898707 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.326 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -315.734284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734284 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.226 local terms energy: -93.880248 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -208.647807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.647807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.647807 (E_RNA) where: Base-Base interactions energy: -130.674 where: short stacking energy: -59.090 Base-Backbone interact. energy: -0.130 local terms energy: -77.843379 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.804 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -229.940550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.940550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.940550 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -67.798 Base-Backbone interact. energy: -1.014 local terms energy: -74.710163 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -189.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.138813 (E_RNA) where: Base-Base interactions energy: -115.054 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.169 local terms energy: -73.915616 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -92.870767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.870767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.870767 (E_RNA) where: Base-Base interactions energy: -37.234 where: short stacking energy: -33.158 Base-Backbone interact. energy: -0.012 local terms energy: -55.624244 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -350.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.805954 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.718 local terms energy: -102.727856 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -22.681 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -353.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.978960 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.001 local terms energy: -108.409035 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -29.470 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -341.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.281275 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.070 local terms energy: -100.674959 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -333.081895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081895 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -99.605 Base-Backbone interact. energy: -0.358 local terms energy: -102.305483 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -331.355892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.355892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.355892 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -106.991 Base-Backbone interact. energy: -1.607 local terms energy: -100.549198 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.312 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -322.947711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.947711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.947711 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.283 local terms energy: -99.607463 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -224.802876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802876 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -63.147 Base-Backbone interact. energy: 1.049 local terms energy: -76.528182 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -189.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.675452 (E_RNA) where: Base-Base interactions energy: -118.298 where: short stacking energy: -50.724 Base-Backbone interact. energy: -0.546 local terms energy: -70.831831 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -14.187 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -189.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.758590 (E_RNA) where: Base-Base interactions energy: -123.067 where: short stacking energy: -57.263 Base-Backbone interact. energy: 0.335 local terms energy: -67.025907 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -92.758055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.758055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.758055 (E_RNA) where: Base-Base interactions energy: -35.954 where: short stacking energy: -15.932 Base-Backbone interact. energy: 2.557 local terms energy: -59.360839 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -2.932 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -350.595533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595533 (E_RNA) where: Base-Base interactions energy: -249.230 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.131 local terms energy: -101.233961 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -340.023482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.023482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.023482 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.137 local terms energy: -108.112909 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -336.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.181664 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.635 local terms energy: -97.616260 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -335.724367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.724367 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.030 local terms energy: -101.824419 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -327.317294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.317294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.317294 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.369 local terms energy: -98.649932 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -25.315 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -320.265012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.265012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265012 (E_RNA) where: Base-Base interactions energy: -228.563 where: short stacking energy: -90.742 Base-Backbone interact. energy: 0.032 local terms energy: -91.734821 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -13.853 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -218.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.208759 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.237 local terms energy: -70.829640 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -214.211308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.211308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211308 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -66.648 Base-Backbone interact. energy: 0.611 local terms energy: -78.533813 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -181.877803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877803 (E_RNA) where: Base-Base interactions energy: -107.642 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.074 local terms energy: -74.162100 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -105.767328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.767328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767328 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.785 local terms energy: -51.114730 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -8.008 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -10.190 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -350.781294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.781294 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.104 local terms energy: -108.187104 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -31.578 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -344.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.036399 (E_RNA) where: Base-Base interactions energy: -243.061 where: short stacking energy: -100.031 Base-Backbone interact. energy: 0.331 local terms energy: -101.305965 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -24.081 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -337.660982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.660982 (E_RNA) where: Base-Base interactions energy: -229.687 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.949 local terms energy: -107.025255 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -15.811 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -329.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.637346 (E_RNA) where: Base-Base interactions energy: -223.826 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.840 local terms energy: -104.971128 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -27.122 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: 116 Temperature: 1.100000 Total energy: -333.596480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.596480 (E_RNA) where: Base-Base interactions energy: -240.218 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.398 local terms energy: -92.980428 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -317.499032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499032 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.117 local terms energy: -92.416492 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -248.672596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.672596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.672596 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.284 local terms energy: -83.135137 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -191.580451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.580451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.580451 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.697 local terms energy: -66.780264 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -189.910671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.910671 (E_RNA) where: Base-Base interactions energy: -114.188 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.035 local terms energy: -75.687994 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -101.412083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.412083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.412083 (E_RNA) where: Base-Base interactions energy: -35.230 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.208 local terms energy: -65.974234 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -346.857329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857329 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.003 local terms energy: -101.764306 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -344.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.902668 (E_RNA) where: Base-Base interactions energy: -241.377 where: short stacking energy: -102.401 Base-Backbone interact. energy: 0.575 local terms energy: -104.099863 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -334.055395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.055395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.055395 (E_RNA) where: Base-Base interactions energy: -240.304 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.373 local terms energy: -93.378415 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -344.297923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297923 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.013 local terms energy: -103.817667 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -322.782849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782849 (E_RNA) where: Base-Base interactions energy: -226.078 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.863 local terms energy: -95.842363 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -26.156 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -323.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.065417 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.213 local terms energy: -89.080318 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -261.515929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.515929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.515929 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.289 local terms energy: -99.999182 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -198.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.912475 (E_RNA) where: Base-Base interactions energy: -121.000 where: short stacking energy: -65.302 Base-Backbone interact. energy: 0.131 local terms energy: -78.043798 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -234.348398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.348398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.348398 (E_RNA) where: Base-Base interactions energy: -157.003 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.722 local terms energy: -76.623548 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -19.285 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -108.461408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.461408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461408 (E_RNA) where: Base-Base interactions energy: -55.094 where: short stacking energy: -46.204 Base-Backbone interact. energy: 0.205 local terms energy: -53.572665 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.270 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -344.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.893557 (E_RNA) where: Base-Base interactions energy: -236.178 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.001 local terms energy: -108.714317 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.338 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: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -341.242796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.242796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242796 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -102.262 Base-Backbone interact. energy: 0.094 local terms energy: -98.063852 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -29.235 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -343.215210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.215210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.215210 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.002 local terms energy: -105.661847 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -29.381 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -330.512671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.512671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.512671 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.162 local terms energy: -98.788065 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -329.647660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.647660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.647660 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.011 local terms energy: -103.510184 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -317.913253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.913253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.913253 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.586 local terms energy: -96.723470 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -239.889654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.889654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889654 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -70.884 Base-Backbone interact. energy: -1.327 local terms energy: -83.754026 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -187.734286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.734286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.734286 (E_RNA) where: Base-Base interactions energy: -117.469 where: short stacking energy: -60.444 Base-Backbone interact. energy: 1.131 local terms energy: -71.396271 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -227.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472220 (E_RNA) where: Base-Base interactions energy: -156.436 where: short stacking energy: -71.030 Base-Backbone interact. energy: 0.177 local terms energy: -71.212767 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -98.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534683 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.152 local terms energy: -56.486422 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -352.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.301628 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -111.920 Base-Backbone interact. energy: -0.157 local terms energy: -102.898080 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -30.893 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -339.333585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.333585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.333585 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.657 local terms energy: -100.341928 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -333.372908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.372908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.372908 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.155 local terms energy: -99.103327 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -333.401569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.401569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401569 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.048 local terms energy: -91.992904 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -24.844 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -328.624025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.624025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.624025 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.044 local terms energy: -101.270274 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -295.273632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.273632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.273632 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.031 local terms energy: -91.733571 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -14.266 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -242.202194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202194 (E_RNA) where: Base-Base interactions energy: -161.457 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.007 local terms energy: -80.737698 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -202.679117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.679117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.679117 (E_RNA) where: Base-Base interactions energy: -127.205 where: short stacking energy: -55.582 Base-Backbone interact. energy: 0.834 local terms energy: -76.307482 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -176.638450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.638450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.638450 (E_RNA) where: Base-Base interactions energy: -104.471 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.330 local terms energy: -71.836487 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -89.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.702535 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.251 local terms energy: -52.590765 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -346.720826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.720826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.720826 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.342 local terms energy: -97.304846 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -341.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.259858 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.617 local terms energy: -106.601645 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -339.147765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.147765 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.106 local terms energy: -103.677765 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -338.217663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217663 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.041 local terms energy: -102.937871 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -321.952492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.952492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.952492 (E_RNA) where: Base-Base interactions energy: -224.189 where: short stacking energy: -92.729 Base-Backbone interact. energy: -0.142 local terms energy: -97.620819 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -26.649 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -319.253281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.253281 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.118 local terms energy: -97.984087 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -234.562837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.562837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.562837 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.456 local terms energy: -79.649925 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -201.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230103 (E_RNA) where: Base-Base interactions energy: -121.042 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.253 local terms energy: -79.934621 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -176.129441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.129441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.129441 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.852 local terms energy: -64.872367 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -104.996675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.996675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.996675 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.322 local terms energy: -55.631495 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -4.348 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -346.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.970117 (E_RNA) where: Base-Base interactions energy: -231.520 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.001 local terms energy: -115.449105 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -338.224577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.224577 (E_RNA) where: Base-Base interactions energy: -241.309 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.136 local terms energy: -96.779764 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -341.204250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204250 (E_RNA) where: Base-Base interactions energy: -228.831 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.409 local terms energy: -111.964641 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.431 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -334.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311040 (E_RNA) where: Base-Base interactions energy: -234.430 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.015 local terms energy: -99.865625 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -328.205547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205547 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.078 local terms energy: -90.629525 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -317.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798238 (E_RNA) where: Base-Base interactions energy: -229.863 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.314 local terms energy: -87.620676 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -222.157535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.157535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.157535 (E_RNA) where: Base-Base interactions energy: -137.790 where: short stacking energy: -56.425 Base-Backbone interact. energy: 2.377 local terms energy: -86.744779 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -14.170 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -238.606855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.606855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.606855 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.003 local terms energy: -87.621252 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.674 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -179.760725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.760725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.760725 (E_RNA) where: Base-Base interactions energy: -102.694 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.014 local terms energy: -77.052145 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -137.685426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.685426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.685426 (E_RNA) where: Base-Base interactions energy: -77.671 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.032 local terms energy: -59.982218 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -349.035210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035210 (E_RNA) where: Base-Base interactions energy: -252.610 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.085 local terms energy: -96.339511 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -25.700 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: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -340.800412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800412 (E_RNA) where: Base-Base interactions energy: -240.772 where: short stacking energy: -106.142 Base-Backbone interact. energy: -1.021 local terms energy: -99.007219 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -334.695086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.695086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.695086 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.203 local terms energy: -105.818867 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -330.205905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.205905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.205905 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.000 local terms energy: -97.638517 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -326.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088368 (E_RNA) where: Base-Base interactions energy: -228.419 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.774 local terms energy: -96.895473 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -322.885791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.885791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885791 (E_RNA) where: Base-Base interactions energy: -216.868 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.025 local terms energy: -105.992503 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -17.130 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -251.210297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.210297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.210297 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.515 local terms energy: -80.988387 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -254.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.324010 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.179 local terms energy: -80.754163 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -20.260 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -193.851536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.851536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.851536 (E_RNA) where: Base-Base interactions energy: -122.748 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.351 local terms energy: -70.752775 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -125.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.641258 (E_RNA) where: Base-Base interactions energy: -68.531 where: short stacking energy: -37.728 Base-Backbone interact. energy: -0.124 local terms energy: -56.986015 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -347.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233649 (E_RNA) where: Base-Base interactions energy: -246.455 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.378 local terms energy: -100.399888 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -343.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.408945 (E_RNA) where: Base-Base interactions energy: -243.569 where: short stacking energy: -102.993 Base-Backbone interact. energy: -1.023 local terms energy: -98.817312 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -339.677386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.677386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677386 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.003 local terms energy: -102.826808 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -32.553 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -332.546362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.546362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.546362 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.067 local terms energy: -93.255758 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -322.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.626990 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.008 local terms energy: -99.099030 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -31.254 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -319.933997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.933997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.933997 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -99.791 Base-Backbone interact. energy: -1.324 local terms energy: -90.073596 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.690 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -253.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.815052 (E_RNA) where: Base-Base interactions energy: -165.514 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.275 local terms energy: -88.025937 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -264.553802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.553802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.553802 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.500 local terms energy: -90.680287 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -172.976625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.976625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.976625 (E_RNA) where: Base-Base interactions energy: -112.295 where: short stacking energy: -46.516 Base-Backbone interact. energy: 0.335 local terms energy: -61.016649 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -7.863 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -103.385244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.385244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.385244 (E_RNA) where: Base-Base interactions energy: -43.892 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.135 local terms energy: -59.358218 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -0.406 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -342.647534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.647534 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.313 local terms energy: -110.145031 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -340.928771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928771 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.044 local terms energy: -100.915142 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -346.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.960772 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.010 local terms energy: -104.886405 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.021 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -330.812694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.812694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.812694 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.039 local terms energy: -98.700813 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -329.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.907188 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.080 local terms energy: -97.151911 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -328.352158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352158 (E_RNA) where: Base-Base interactions energy: -232.843 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.424 local terms energy: -95.085741 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -27.161 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -241.115078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.115078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.115078 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -76.995 Base-Backbone interact. energy: -0.253 local terms energy: -82.385856 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.770 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -235.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.801212 (E_RNA) where: Base-Base interactions energy: -156.677 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.583 local terms energy: -78.541121 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -16.007 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -199.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.883655 (E_RNA) where: Base-Base interactions energy: -111.974 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.033 local terms energy: -87.876778 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -104.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.874809 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.084 local terms energy: -67.956009 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -10.538 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -342.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313655 (E_RNA) where: Base-Base interactions energy: -241.140 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.007 local terms energy: -101.166866 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -336.805677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805677 (E_RNA) where: Base-Base interactions energy: -237.665 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.238 local terms energy: -98.902232 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -13.965 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -337.487216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.487216 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.001 local terms energy: -99.779698 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -28.623 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -325.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.622761 (E_RNA) where: Base-Base interactions energy: -223.910 where: short stacking energy: -98.773 Base-Backbone interact. energy: 0.901 local terms energy: -102.613824 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -329.950586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.950586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.950586 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.158 local terms energy: -89.431842 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -316.971717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971717 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -93.689 Base-Backbone interact. energy: -0.014 local terms energy: -87.574616 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -24.622 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -250.257244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.257244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.257244 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.472 local terms energy: -86.369025 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -235.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.374401 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -71.768 Base-Backbone interact. energy: -0.090 local terms energy: -85.741405 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -21.917 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -173.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.101035 (E_RNA) where: Base-Base interactions energy: -105.396 where: short stacking energy: -53.025 Base-Backbone interact. energy: 1.295 local terms energy: -69.000035 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -109.313129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313129 (E_RNA) where: Base-Base interactions energy: -44.410 where: short stacking energy: -29.390 Base-Backbone interact. energy: 0.873 local terms energy: -65.776826 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -347.703489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703489 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.045 local terms energy: -103.459123 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -337.348144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348144 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.901 local terms energy: -94.940971 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -23.604 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -342.952367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.952367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.952367 (E_RNA) where: Base-Base interactions energy: -230.717 where: short stacking energy: -101.801 Base-Backbone interact. energy: 0.135 local terms energy: -112.370266 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -328.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.962129 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -97.804 Base-Backbone interact. energy: -1.197 local terms energy: -101.383755 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -323.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841703 (E_RNA) where: Base-Base interactions energy: -231.667 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.736 local terms energy: -91.438978 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -320.632581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632581 (E_RNA) where: Base-Base interactions energy: -223.622 where: short stacking energy: -90.042 Base-Backbone interact. energy: -0.666 local terms energy: -96.344446 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -25.117 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -248.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191987 (E_RNA) where: Base-Base interactions energy: -170.870 where: short stacking energy: -76.751 Base-Backbone interact. energy: 0.252 local terms energy: -77.573053 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -15.498 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -200.020284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020284 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -65.811 Base-Backbone interact. energy: 0.785 local terms energy: -67.068459 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -8.709 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -184.061392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.061392 (E_RNA) where: Base-Base interactions energy: -108.546 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.113 local terms energy: -75.402291 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -101.589891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.589891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.589891 (E_RNA) where: Base-Base interactions energy: -38.526 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.142 local terms energy: -62.922153 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -355.658417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.658417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658417 (E_RNA) where: Base-Base interactions energy: -245.438 where: short stacking energy: -108.645 Base-Backbone interact. energy: -1.250 local terms energy: -108.970615 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -339.840265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.840265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840265 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.105 local terms energy: -105.832180 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -335.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199178 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.100 local terms energy: -92.482242 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -20.183 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -331.768046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.768046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.768046 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.048 local terms energy: -100.638774 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -326.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.594939 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.491 local terms energy: -91.030688 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -30.414 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: 127 Temperature: 1.150000 Total energy: -252.850066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.850066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.850066 (E_RNA) where: Base-Base interactions energy: -172.506 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.131 local terms energy: -80.213314 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -21.460 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -320.089951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.089951 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.748 local terms energy: -101.505590 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -27.569 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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -172.264159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.264159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.264159 (E_RNA) where: Base-Base interactions energy: -101.042 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.119 local terms energy: -71.103369 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -12.771 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -189.467377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.467377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.467377 (E_RNA) where: Base-Base interactions energy: -121.936 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.484 local terms energy: -67.047243 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -17.416 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: 127 Temperature: 1.350000 Total energy: -109.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.922714 (E_RNA) where: Base-Base interactions energy: -46.390 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.351 local terms energy: -63.181700 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -353.371598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.371598 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.771 local terms energy: -108.669202 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -30.014 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -340.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603451 (E_RNA) where: Base-Base interactions energy: -234.963 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.005 local terms energy: -105.635171 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -338.192931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.192931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.192931 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.064 local terms energy: -99.253054 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -327.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.859718 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.633 local terms energy: -101.352623 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -326.631479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.631479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.631479 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.049 local terms energy: -92.106958 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -256.679525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679525 (E_RNA) where: Base-Base interactions energy: -165.990 where: short stacking energy: -76.884 Base-Backbone interact. energy: 0.062 local terms energy: -90.750804 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -19.770 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -304.884864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.884864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.884864 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -92.936 Base-Backbone interact. energy: -0.457 local terms energy: -87.007056 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -185.610451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.610451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.610451 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -60.581 Base-Backbone interact. energy: 1.007 local terms energy: -80.407576 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -186.177437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.177437 (E_RNA) where: Base-Base interactions energy: -119.878 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.031 local terms energy: -66.268554 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -112.378685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.378685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.378685 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -27.330 Base-Backbone interact. energy: -0.462 local terms energy: -72.058807 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -8.965 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -350.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484302 (E_RNA) where: Base-Base interactions energy: -243.054 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.739 local terms energy: -106.691928 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.561 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -338.109855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.109855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109855 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.102 local terms energy: -102.016195 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -338.758190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.758190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758190 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.014 local terms energy: -109.155682 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -31.267 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: 129 Temperature: 1.050000 Total energy: -330.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.820277 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.009 local terms energy: -101.628846 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -28.542 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -327.771845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771845 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.006 local terms energy: -103.767514 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -29.912 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -322.177035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.177035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.177035 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.012 local terms energy: -95.837991 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -29.739 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -253.637466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.637466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.637466 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.134 local terms energy: -89.246154 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -184.572007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.572007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.572007 (E_RNA) where: Base-Base interactions energy: -120.026 where: short stacking energy: -58.916 Base-Backbone interact. energy: 2.113 local terms energy: -66.658461 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -14.085 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -184.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.944589 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.096 local terms energy: -71.538903 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -10.862 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -97.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.803410 (E_RNA) where: Base-Base interactions energy: -28.976 where: short stacking energy: -26.578 Base-Backbone interact. energy: 0.462 local terms energy: -69.289313 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -342.340000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340000 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.055 local terms energy: -100.878049 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -23.540 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -343.527359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.527359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527359 (E_RNA) where: Base-Base interactions energy: -237.629 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.258 local terms energy: -105.640179 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -338.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816030 (E_RNA) where: Base-Base interactions energy: -233.849 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.903 local terms energy: -104.063995 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -26.183 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -333.174943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.174943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.174943 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.028 local terms energy: -104.560108 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -327.528896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.528896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.528896 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.002 local terms energy: -98.150731 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.806 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: 130 Temperature: 1.150000 Total energy: -325.811142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.811142 (E_RNA) where: Base-Base interactions energy: -227.956 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.020 local terms energy: -97.835733 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -257.801972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.801972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.801972 (E_RNA) where: Base-Base interactions energy: -176.193 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.359 local terms energy: -81.250132 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -186.666198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.666198 (E_RNA) where: Base-Base interactions energy: -117.153 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.815 local terms energy: -68.698216 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -189.981210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981210 (E_RNA) where: Base-Base interactions energy: -111.180 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.237 local terms energy: -78.564189 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -91.644172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.644172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.644172 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -28.720 Base-Backbone interact. energy: 0.176 local terms energy: -51.650726 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: 6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -349.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203023 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.123 local terms energy: -103.347368 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -336.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560105 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -86.472 Base-Backbone interact. energy: -1.465 local terms energy: -102.510271 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -341.188673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188673 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.005 local terms energy: -104.809969 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -332.839633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.839633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.839633 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.012 local terms energy: -102.343871 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -316.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084288 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -98.863 Base-Backbone interact. energy: 0.127 local terms energy: -86.337456 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -323.889074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.889074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.889074 (E_RNA) where: Base-Base interactions energy: -225.074 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.047 local terms energy: -98.768054 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -13.119 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -251.319895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.319895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.319895 (E_RNA) where: Base-Base interactions energy: -161.272 where: short stacking energy: -75.296 Base-Backbone interact. energy: -1.232 local terms energy: -88.815403 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -201.241013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.241013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.241013 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -55.405 Base-Backbone interact. energy: 0.533 local terms energy: -70.098341 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -8.611 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -195.164197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164197 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -58.743 Base-Backbone interact. energy: 0.527 local terms energy: -88.513658 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -108.552533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.552533 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.276 local terms energy: -67.729655 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -353.653370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653370 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.892 local terms energy: -106.069996 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.881 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -344.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.038960 (E_RNA) where: Base-Base interactions energy: -239.758 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.036 local terms energy: -104.245587 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -337.695140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.695140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695140 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.129 local terms energy: -96.487100 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -329.418220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418220 (E_RNA) where: Base-Base interactions energy: -234.179 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.077 local terms energy: -95.162185 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -327.982091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.982091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.982091 (E_RNA) where: Base-Base interactions energy: -226.468 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.868 local terms energy: -100.646507 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -17.344 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -316.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838797 (E_RNA) where: Base-Base interactions energy: -230.990 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.603 local terms energy: -85.245486 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -26.407 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: 132 Temperature: 1.200000 Total energy: -205.745426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.745426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.745426 (E_RNA) where: Base-Base interactions energy: -129.225 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.131 local terms energy: -76.389947 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -255.434569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.434569 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.018 local terms energy: -89.138886 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -24.455 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -178.085304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.085304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085304 (E_RNA) where: Base-Base interactions energy: -109.547 where: short stacking energy: -50.706 Base-Backbone interact. energy: 0.756 local terms energy: -69.294347 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -100.412066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.412066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.412066 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.258 local terms energy: -67.333942 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -342.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817449 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.620 local terms energy: -95.566636 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -347.688522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.688522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.688522 (E_RNA) where: Base-Base interactions energy: -244.291 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.736 local terms energy: -102.661419 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -338.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.012093 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.099 local terms energy: -105.205882 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -28.361 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -332.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778648 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -106.707 Base-Backbone interact. energy: -0.090 local terms energy: -102.874547 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -29.420 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -328.684148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.684148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.684148 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.029 local terms energy: -102.274440 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -328.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.459225 (E_RNA) where: Base-Base interactions energy: -228.338 where: short stacking energy: -102.468 Base-Backbone interact. energy: 3.381 local terms energy: -103.502177 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -27.750 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -201.191102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.191102 (E_RNA) where: Base-Base interactions energy: -129.068 where: short stacking energy: -56.683 Base-Backbone interact. energy: -1.681 local terms energy: -70.441876 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -239.207988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.207988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207988 (E_RNA) where: Base-Base interactions energy: -157.761 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.115 local terms energy: -81.331877 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -175.149792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.149792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.149792 (E_RNA) where: Base-Base interactions energy: -114.695 where: short stacking energy: -55.269 Base-Backbone interact. energy: -0.173 local terms energy: -60.281636 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -113.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.266591 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -36.878 Base-Backbone interact. energy: 0.076 local terms energy: -62.918986 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -13.263 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -349.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243584 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.712 local terms energy: -99.500096 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -331.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.381824 (E_RNA) where: Base-Base interactions energy: -236.811 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.143 local terms energy: -94.427591 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.873 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -338.294352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.294352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294352 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.518 local terms energy: -105.479925 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -329.059669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.059669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059669 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.000 local terms energy: -107.491935 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -28.359 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -310.896965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.896965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.896965 (E_RNA) where: Base-Base interactions energy: -215.725 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.006 local terms energy: -95.165328 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -319.782349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.782349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.782349 (E_RNA) where: Base-Base interactions energy: -229.508 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.639 local terms energy: -89.635185 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -251.490448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490448 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -77.894 Base-Backbone interact. energy: -1.233 local terms energy: -79.687466 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -191.654632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.654632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.654632 (E_RNA) where: Base-Base interactions energy: -125.043 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.037 local terms energy: -66.574057 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -174.221047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.221047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.221047 (E_RNA) where: Base-Base interactions energy: -97.947 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.222 local terms energy: -76.051294 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -100.252804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.252804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.252804 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.229 local terms energy: -57.975673 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -343.476423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.476423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476423 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.108 local terms energy: -99.809035 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -26.369 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -343.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.691432 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.722 local terms energy: -102.871614 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -327.182264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.182264 (E_RNA) where: Base-Base interactions energy: -236.232 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.150 local terms energy: -90.801136 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -20.931 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -336.787572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.787572 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -90.873 Base-Backbone interact. energy: -1.205 local terms energy: -104.962467 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -28.216 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -324.005726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005726 (E_RNA) where: Base-Base interactions energy: -220.251 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.306 local terms energy: -103.447939 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.376 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -273.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.080368 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.048 local terms energy: -90.153720 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -311.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.381842 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.179 local terms energy: -90.498095 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -179.484752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.484752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.484752 (E_RNA) where: Base-Base interactions energy: -102.847 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.167 local terms energy: -76.470400 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -9.917 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -185.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.909467 (E_RNA) where: Base-Base interactions energy: -111.364 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.187 local terms energy: -74.359285 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -11.098 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: 135 Temperature: 1.350000 Total energy: -93.609524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.609524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.609524 (E_RNA) where: Base-Base interactions energy: -35.173 where: short stacking energy: -33.970 Base-Backbone interact. energy: -2.194 local terms energy: -56.243275 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: 2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -339.050057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.050057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.050057 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.349 local terms energy: -106.999396 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -349.547042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.547042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.547042 (E_RNA) where: Base-Base interactions energy: -243.068 where: short stacking energy: -107.316 Base-Backbone interact. energy: -1.158 local terms energy: -105.321670 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.330 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -339.271645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.271645 (E_RNA) where: Base-Base interactions energy: -238.471 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.006 local terms energy: -100.795369 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -28.834 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -331.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.822007 (E_RNA) where: Base-Base interactions energy: -229.764 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.235 local terms energy: -101.823600 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.432 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -319.384264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.384264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.384264 (E_RNA) where: Base-Base interactions energy: -225.305 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.401 local terms energy: -93.677415 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -4.907 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -270.679122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679122 (E_RNA) where: Base-Base interactions energy: -177.071 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.885 local terms energy: -92.722518 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -22.652 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -316.260760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.260760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.260760 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.108 local terms energy: -89.120536 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -203.925610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.925610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.925610 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.602 local terms energy: -67.397681 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -177.354261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.354261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.354261 (E_RNA) where: Base-Base interactions energy: -114.089 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.201 local terms energy: -63.064223 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -107.711822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.711822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.711822 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.314 local terms energy: -68.946154 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: 0.441 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -346.453716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.453716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.453716 (E_RNA) where: Base-Base interactions energy: -240.464 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.098 local terms energy: -105.891959 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -26.891 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -341.161505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161505 (E_RNA) where: Base-Base interactions energy: -236.257 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.002 local terms energy: -104.902179 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.550 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -339.597268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.597268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.597268 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.004 local terms energy: -104.551099 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.022 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -325.833181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.833181 (E_RNA) where: Base-Base interactions energy: -233.732 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.131 local terms energy: -91.970900 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -14.471 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -324.259849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.259849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.259849 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.053 local terms energy: -93.152851 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -314.664832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.664832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.664832 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.106 local terms energy: -96.344834 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -254.154803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.154803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.154803 (E_RNA) where: Base-Base interactions energy: -171.327 where: short stacking energy: -83.677 Base-Backbone interact. energy: 0.859 local terms energy: -83.686525 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -204.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.807738 (E_RNA) where: Base-Base interactions energy: -133.395 where: short stacking energy: -61.675 Base-Backbone interact. energy: 0.074 local terms energy: -71.487080 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -190.752064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.752064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.752064 (E_RNA) where: Base-Base interactions energy: -129.717 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.095 local terms energy: -60.940045 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -9.176 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -119.917925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.917925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.917925 (E_RNA) where: Base-Base interactions energy: -59.163 where: short stacking energy: -31.570 Base-Backbone interact. energy: -0.077 local terms energy: -60.678276 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -349.143410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.143410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.143410 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.063 local terms energy: -101.981658 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -340.615081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.615081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615081 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.002 local terms energy: -106.255593 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -30.405 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -340.664697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664697 (E_RNA) where: Base-Base interactions energy: -237.799 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.259 local terms energy: -102.607128 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -28.330 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -336.610933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.610933 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.282 local terms energy: -100.203679 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.400 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -324.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285997 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.002 local terms energy: -103.494734 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -323.059585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.059585 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.002 local terms energy: -98.147780 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -211.106911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.106911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.106911 (E_RNA) where: Base-Base interactions energy: -141.065 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.814 local terms energy: -69.227982 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -206.768342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.768342 (E_RNA) where: Base-Base interactions energy: -130.143 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.937 local terms energy: -77.561681 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -196.861664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861664 (E_RNA) where: Base-Base interactions energy: -118.716 where: short stacking energy: -55.870 Base-Backbone interact. energy: -0.524 local terms energy: -77.621920 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -13.827 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -90.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.615946 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -28.037 Base-Backbone interact. energy: -0.313 local terms energy: -57.414947 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -349.591193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.591193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.591193 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.552 local terms energy: -105.353662 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.265 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -342.873982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.873982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.873982 (E_RNA) where: Base-Base interactions energy: -236.187 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.074 local terms energy: -106.613134 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -341.975312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.975312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.975312 (E_RNA) where: Base-Base interactions energy: -234.019 where: short stacking energy: -103.774 Base-Backbone interact. energy: -0.002 local terms energy: -107.953632 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -334.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513279 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.407 local terms energy: -98.213813 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -28.881 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -328.082985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.082985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.082985 (E_RNA) where: Base-Base interactions energy: -238.290 where: short stacking energy: -98.033 Base-Backbone interact. energy: -1.055 local terms energy: -88.738074 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -30.008 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -315.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.780997 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.315 local terms energy: -88.300480 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -187.923884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.923884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.923884 (E_RNA) where: Base-Base interactions energy: -108.655 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.194 local terms energy: -79.075209 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -235.309498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.309498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.309498 (E_RNA) where: Base-Base interactions energy: -151.789 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.014 local terms energy: -83.506112 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -187.734830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.734830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.734830 (E_RNA) where: Base-Base interactions energy: -122.331 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.065 local terms energy: -65.339102 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -114.233175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.233175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.233175 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -46.700 Base-Backbone interact. energy: -1.444 local terms energy: -63.178019 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.733 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -350.210058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.210058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.210058 (E_RNA) where: Base-Base interactions energy: -251.647 where: short stacking energy: -99.767 Base-Backbone interact. energy: -1.058 local terms energy: -97.505024 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.497 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -345.566642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.566642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.566642 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -107.338 Base-Backbone interact. energy: -1.348 local terms energy: -103.760791 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -32.008 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -340.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.436361 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.578 local terms energy: -105.010887 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -332.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001181 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.575 local terms energy: -96.976355 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -329.525409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.525409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.525409 (E_RNA) where: Base-Base interactions energy: -233.751 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.003 local terms energy: -95.772021 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -311.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.036486 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -96.135 Base-Backbone interact. energy: -0.043 local terms energy: -86.472116 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.662 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -245.859975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.859975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.859975 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.049 local terms energy: -83.527718 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.516 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -182.113128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.113128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.113128 (E_RNA) where: Base-Base interactions energy: -104.576 where: short stacking energy: -49.067 Base-Backbone interact. energy: -0.158 local terms energy: -77.378857 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -155.236237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.236237 (E_RNA) where: Base-Base interactions energy: -86.126 where: short stacking energy: -42.599 Base-Backbone interact. energy: 0.856 local terms energy: -69.966213 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -93.249028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.249028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.249028 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -20.215 Base-Backbone interact. energy: 0.932 local terms energy: -54.967554 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: 2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -345.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.996253 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -101.087 Base-Backbone interact. energy: -0.108 local terms energy: -98.884576 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.919 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -344.459897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.459897 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -107.658 Base-Backbone interact. energy: -0.173 local terms energy: -104.472480 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.532 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -348.406068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406068 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.002 local terms energy: -110.164339 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -339.815778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.815778 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.356 local terms energy: -101.036600 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -28.211 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -329.577782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.577782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577782 (E_RNA) where: Base-Base interactions energy: -225.080 where: short stacking energy: -100.524 Base-Backbone interact. energy: 0.301 local terms energy: -104.799169 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -30.326 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -322.274681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274681 (E_RNA) where: Base-Base interactions energy: -224.686 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.168 local terms energy: -97.420381 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -236.838161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.838161 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.254 local terms energy: -82.293241 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -186.516794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.516794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.516794 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -58.631 Base-Backbone interact. energy: 0.650 local terms energy: -73.915860 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -14.279 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -98.575439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.575439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.575439 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.264 local terms energy: -57.646125 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -101.346392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.346392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.346392 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.299 local terms energy: -59.406945 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -350.211113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.211113 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.010 local terms energy: -100.571275 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -345.685951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685951 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.923 local terms energy: -94.398306 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -349.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.755254 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -102.072 Base-Backbone interact. energy: -1.652 local terms energy: -103.505712 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -335.129111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.129111 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.735 local terms energy: -100.157532 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -329.026056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026056 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.129 local terms energy: -98.140523 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -28.912 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: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -310.063758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.063758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.063758 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.030 local terms energy: -89.349887 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -27.504 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: 142 Temperature: 1.200000 Total energy: -251.916216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.916216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.916216 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.408 local terms energy: -87.290870 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -196.583103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.583103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.583103 (E_RNA) where: Base-Base interactions energy: -129.329 where: short stacking energy: -64.305 Base-Backbone interact. energy: -1.019 local terms energy: -66.234649 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -119.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.880296 (E_RNA) where: Base-Base interactions energy: -62.933 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.046 local terms energy: -56.900723 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -99.351440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.351440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.351440 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -26.320 Base-Backbone interact. energy: -1.220 local terms energy: -54.348894 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -352.288129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.288129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.288129 (E_RNA) where: Base-Base interactions energy: -244.687 where: short stacking energy: -107.845 Base-Backbone interact. energy: -1.771 local terms energy: -105.830012 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.112 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -349.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.781129 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.005 local terms energy: -106.723150 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.151 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -328.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478169 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.068 local terms energy: -84.199311 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -335.601369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601369 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.058 local terms energy: -98.831224 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -27.530 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -326.244160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.244160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244160 (E_RNA) where: Base-Base interactions energy: -225.472 where: short stacking energy: -92.363 Base-Backbone interact. energy: -1.188 local terms energy: -99.584056 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -309.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850345 (E_RNA) where: Base-Base interactions energy: -215.050 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.260 local terms energy: -94.540640 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -263.603074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.603074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.603074 (E_RNA) where: Base-Base interactions energy: -179.015 where: short stacking energy: -85.511 Base-Backbone interact. energy: -0.225 local terms energy: -84.362175 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -24.530 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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -178.708570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.708570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.708570 (E_RNA) where: Base-Base interactions energy: -105.575 where: short stacking energy: -56.393 Base-Backbone interact. energy: 1.177 local terms energy: -74.310023 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -9.490 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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -118.430867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.430867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.430867 (E_RNA) where: Base-Base interactions energy: -56.986 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.175 local terms energy: -61.269852 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -9.622 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -104.279029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279029 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.186 local terms energy: -59.204374 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -7.364 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -348.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.103687 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.014 local terms energy: -110.194970 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -342.395818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.395818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.395818 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.014 local terms energy: -102.902942 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -31.807 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -339.336931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336931 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.041 local terms energy: -102.325260 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -338.921015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.921015 (E_RNA) where: Base-Base interactions energy: -239.292 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.045 local terms energy: -99.583893 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -330.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.165025 (E_RNA) where: Base-Base interactions energy: -232.724 where: short stacking energy: -103.487 Base-Backbone interact. energy: 1.378 local terms energy: -98.819472 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -315.424064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.424064 (E_RNA) where: Base-Base interactions energy: -226.543 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.410 local terms energy: -88.471265 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.038 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -259.457007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.457007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.457007 (E_RNA) where: Base-Base interactions energy: -172.987 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.100 local terms energy: -86.369677 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -26.059 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -199.533200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.533200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.533200 (E_RNA) where: Base-Base interactions energy: -129.725 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.043 local terms energy: -69.764655 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -106.952239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.952239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.952239 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.756 local terms energy: -65.460587 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -99.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.538181 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -32.481 Base-Backbone interact. energy: -0.511 local terms energy: -52.816962 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: 1.957 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -346.599109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.599109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.599109 (E_RNA) where: Base-Base interactions energy: -239.618 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.124 local terms energy: -106.857370 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -347.838044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.838044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.838044 (E_RNA) where: Base-Base interactions energy: -238.527 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.158 local terms energy: -109.153166 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -30.975 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -340.100661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100661 (E_RNA) where: Base-Base interactions energy: -242.467 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.239 local terms energy: -97.394713 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -13.233 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -319.810575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.810575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.810575 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.004 local terms energy: -94.143645 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -26.149 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -323.239200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239200 (E_RNA) where: Base-Base interactions energy: -237.086 where: short stacking energy: -92.667 Base-Backbone interact. energy: 0.442 local terms energy: -86.595863 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -307.378616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.378616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.378616 (E_RNA) where: Base-Base interactions energy: -213.595 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.063 local terms energy: -93.719985 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.938 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -262.256218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256218 (E_RNA) where: Base-Base interactions energy: -171.943 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.042 local terms energy: -90.270778 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.464 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: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -190.377372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.377372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.377372 (E_RNA) where: Base-Base interactions energy: -113.345 where: short stacking energy: -59.163 Base-Backbone interact. energy: 1.007 local terms energy: -78.039204 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -110.881768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.881768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.881768 (E_RNA) where: Base-Base interactions energy: -46.662 where: short stacking energy: -31.865 Base-Backbone interact. energy: 0.877 local terms energy: -65.096545 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -99.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.804204 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.002 local terms energy: -62.773552 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -8.154 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -346.848959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.848959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.848959 (E_RNA) where: Base-Base interactions energy: -237.649 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.003 local terms energy: -109.196347 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -344.276005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.276005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.276005 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.215 local terms energy: -104.030769 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -338.083199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.083199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.083199 (E_RNA) where: Base-Base interactions energy: -236.832 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.240 local terms energy: -101.010829 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -27.942 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -335.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479503 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.367 local terms energy: -101.993707 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -29.510 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -325.397472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.397472 (E_RNA) where: Base-Base interactions energy: -217.819 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.638 local terms energy: -106.941436 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -306.694811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.694811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694811 (E_RNA) where: Base-Base interactions energy: -215.838 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.221 local terms energy: -90.635373 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -199.268766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.268766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.268766 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.198 local terms energy: -77.002988 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -10.528 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -214.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.989360 (E_RNA) where: Base-Base interactions energy: -147.365 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.166 local terms energy: -67.458182 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.679427 (E_RNA) where: Base-Base interactions energy: -48.027 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.306 local terms energy: -67.346577 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.310 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -105.976425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976425 (E_RNA) where: Base-Base interactions energy: -54.048 where: short stacking energy: -38.094 Base-Backbone interact. energy: -1.194 local terms energy: -50.734876 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -8.712 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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -352.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.611063 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.044 local terms energy: -107.075739 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.742 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -341.965310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.965310 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -99.964 Base-Backbone interact. energy: -1.122 local terms energy: -96.775727 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -337.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.287609 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.313 local terms energy: -102.980920 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -330.190293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190293 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.002 local terms energy: -98.587234 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -28.070 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -326.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312242 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.467 local terms energy: -98.385774 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -310.703362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.703362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703362 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -90.296 Base-Backbone interact. energy: -2.763 local terms energy: -89.635600 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -190.094705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.094705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.094705 (E_RNA) where: Base-Base interactions energy: -118.820 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.061 local terms energy: -71.213676 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -209.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.031517 (E_RNA) where: Base-Base interactions energy: -136.751 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.097 local terms energy: -72.183059 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -16.924 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -105.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169213 (E_RNA) where: Base-Base interactions energy: -50.732 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.430 local terms energy: -54.006967 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -2.730 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -109.791406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.791406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.791406 (E_RNA) where: Base-Base interactions energy: -54.221 where: short stacking energy: -33.466 Base-Backbone interact. energy: 1.386 local terms energy: -56.955914 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -0.663 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -339.969267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.969267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969267 (E_RNA) where: Base-Base interactions energy: -239.987 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.837 local terms energy: -99.145870 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -25.337 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: 148 Temperature: 0.950000 Total energy: -351.819238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819238 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.017 local terms energy: -105.130991 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -29.403 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -350.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.107788 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.334 local terms energy: -106.264291 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -334.216711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.216711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216711 (E_RNA) where: Base-Base interactions energy: -225.811 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.011 local terms energy: -108.394400 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -331.124290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.124290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124290 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.666 local terms energy: -97.260079 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -18.213 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -317.670418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.670418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.670418 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.036 local terms energy: -90.098310 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.230 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -220.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.498729 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -71.542 Base-Backbone interact. energy: 1.480 local terms energy: -77.702659 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -187.405902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.405902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.405902 (E_RNA) where: Base-Base interactions energy: -119.214 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.190 local terms energy: -68.001647 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -1.085 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -154.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.667825 (E_RNA) where: Base-Base interactions energy: -83.216 where: short stacking energy: -40.001 Base-Backbone interact. energy: -0.807 local terms energy: -70.644177 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -102.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841261 (E_RNA) where: Base-Base interactions energy: -35.099 where: short stacking energy: -30.001 Base-Backbone interact. energy: -1.330 local terms energy: -66.411754 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -359.197770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.197770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197770 (E_RNA) where: Base-Base interactions energy: -243.391 where: short stacking energy: -109.091 Base-Backbone interact. energy: -1.394 local terms energy: -114.413220 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.307 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -348.667605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667605 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -104.546 Base-Backbone interact. energy: -1.268 local terms energy: -111.068347 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -32.310 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -343.106096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.106096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106096 (E_RNA) where: Base-Base interactions energy: -241.281 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.017 local terms energy: -101.807433 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -32.145 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -326.696637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696637 (E_RNA) where: Base-Base interactions energy: -227.206 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.431 local terms energy: -99.060192 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -29.566 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -317.244401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244401 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -95.216 Base-Backbone interact. energy: 0.424 local terms energy: -95.164342 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -325.467403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.467403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.467403 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.091 local terms energy: -92.309241 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -13.082 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -223.974971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.974971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.974971 (E_RNA) where: Base-Base interactions energy: -156.361 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.026 local terms energy: -67.587863 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -197.143645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.143645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.143645 (E_RNA) where: Base-Base interactions energy: -122.277 where: short stacking energy: -57.067 Base-Backbone interact. energy: -2.186 local terms energy: -72.681111 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -185.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.007110 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.113 local terms energy: -72.583437 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -108.802498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.802498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.802498 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -45.441 Base-Backbone interact. energy: -0.084 local terms energy: -64.078085 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -350.717195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.717195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.717195 (E_RNA) where: Base-Base interactions energy: -244.781 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.005 local terms energy: -105.930924 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -29.001 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -345.986714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986714 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.083 local terms energy: -104.502226 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -27.541 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -335.042615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042615 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -103.409 Base-Backbone interact. energy: 0.603 local terms energy: -100.726373 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -326.838514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838514 (E_RNA) where: Base-Base interactions energy: -223.750 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.053 local terms energy: -103.036076 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -332.546635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.546635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.546635 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.001 local terms energy: -94.810287 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -314.652505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652505 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -82.349 Base-Backbone interact. energy: 0.312 local terms energy: -79.825030 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.093 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -213.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346252 (E_RNA) where: Base-Base interactions energy: -133.305 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.284 local terms energy: -79.756770 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -219.263419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263419 (E_RNA) where: Base-Base interactions energy: -142.618 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.834 local terms energy: -75.811557 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -17.929 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -183.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.811503 (E_RNA) where: Base-Base interactions energy: -110.868 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.244 local terms energy: -72.698808 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -105.261842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261842 (E_RNA) where: Base-Base interactions energy: -51.447 where: short stacking energy: -28.496 Base-Backbone interact. energy: 0.680 local terms energy: -54.494910 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -347.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646980 (E_RNA) where: Base-Base interactions energy: -245.554 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.004 local terms energy: -102.089108 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -29.938 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -344.817832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.817832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.817832 (E_RNA) where: Base-Base interactions energy: -241.738 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.003 local terms energy: -103.077220 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -29.410 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -332.302645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.302645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.302645 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.155 local terms energy: -102.539272 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -32.365 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -325.046051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.046051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.046051 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.255 local terms energy: -95.238597 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -28.428 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -319.149059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.149059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.149059 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.036 local terms energy: -92.739659 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -321.100835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.100835 (E_RNA) where: Base-Base interactions energy: -238.543 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.087 local terms energy: -82.470465 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -231.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068187 (E_RNA) where: Base-Base interactions energy: -150.015 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.190 local terms energy: -80.863448 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -240.389635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389635 (E_RNA) where: Base-Base interactions energy: -159.205 where: short stacking energy: -77.394 Base-Backbone interact. energy: 0.742 local terms energy: -81.926856 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -181.031649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.031649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.031649 (E_RNA) where: Base-Base interactions energy: -100.162 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.006 local terms energy: -80.862784 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -108.376911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.376911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.376911 (E_RNA) where: Base-Base interactions energy: -61.317 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.170 local terms energy: -46.890231 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: 5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -342.599930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.599930 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.711 local terms energy: -98.481114 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -353.564557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.564557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.564557 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.046 local terms energy: -112.197724 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.678 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -345.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.773804 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.076 local terms energy: -109.230268 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.426 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -332.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133717 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.126 local terms energy: -96.078015 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -26.734 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -330.446371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.446371 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.083 local terms energy: -96.036308 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -314.872332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.872332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.872332 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.212 local terms energy: -97.239946 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -253.146659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.146659 (E_RNA) where: Base-Base interactions energy: -167.964 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.014 local terms energy: -85.168427 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -218.552335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552335 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.175 local terms energy: -78.236529 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -183.343021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.343021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.343021 (E_RNA) where: Base-Base interactions energy: -110.877 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.265 local terms energy: -72.200946 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -17.914 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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -101.911733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.911733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.911733 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.240 local terms energy: -53.346946 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -350.305664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.305664 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.068 local terms energy: -103.146254 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -346.808746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.808746 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.254 local terms energy: -104.039717 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.449 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -334.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931854 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.017 local terms energy: -102.571526 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -332.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.868023 (E_RNA) where: Base-Base interactions energy: -229.404 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.015 local terms energy: -103.449001 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -331.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.328078 (E_RNA) where: Base-Base interactions energy: -240.140 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.378 local terms energy: -90.809969 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -321.832762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832762 (E_RNA) where: Base-Base interactions energy: -213.951 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.017 local terms energy: -107.864832 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -255.727245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727245 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.213 local terms energy: -83.350474 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -238.173953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.173953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.173953 (E_RNA) where: Base-Base interactions energy: -153.296 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.204 local terms energy: -84.673860 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -187.905995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.905995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905995 (E_RNA) where: Base-Base interactions energy: -104.768 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.247 local terms energy: -82.890906 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -99.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367409 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -22.504 Base-Backbone interact. energy: 0.006 local terms energy: -60.442947 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 1.732 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -350.479515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.479515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479515 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.575 local terms energy: -110.391529 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -29.920 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -343.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526513 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.474 local terms energy: -103.908056 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -31.393 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -335.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.610667 (E_RNA) where: Base-Base interactions energy: -233.813 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.003 local terms energy: -101.794130 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -30.117 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -339.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448830 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.273 local terms energy: -104.215328 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -30.227 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: 154 Temperature: 1.100000 Total energy: -326.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.658581 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.630 local terms energy: -94.254878 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -321.509330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.509330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.509330 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -88.899 Base-Backbone interact. energy: -0.481 local terms energy: -86.386451 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -25.909 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -256.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.002756 (E_RNA) where: Base-Base interactions energy: -162.646 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.378 local terms energy: -92.979000 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -237.541701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.541701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.541701 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.340 local terms energy: -80.183370 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -15.554 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -187.559984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.559984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.559984 (E_RNA) where: Base-Base interactions energy: -111.078 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.107 local terms energy: -76.374757 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -112.031956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.031956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.031956 (E_RNA) where: Base-Base interactions energy: -43.386 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.215 local terms energy: -68.430666 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -350.287806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.287806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.287806 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -106.927 Base-Backbone interact. energy: -0.010 local terms energy: -110.411308 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -348.911368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.911368 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.001 local terms energy: -105.981549 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.205 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -329.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.797502 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.213 local terms energy: -95.027785 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -332.648918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.648918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.648918 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.595 local terms energy: -92.491925 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -330.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.717331 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.074 local terms energy: -95.157362 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -317.051408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.051408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.051408 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.556 local terms energy: -84.439103 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -253.852007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.852007 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -63.253 Base-Backbone interact. energy: -1.309 local terms energy: -89.284223 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -254.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.049452 (E_RNA) where: Base-Base interactions energy: -174.478 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.026 local terms energy: -79.544955 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -9.166 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -9.142 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -184.075322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.075322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.075322 (E_RNA) where: Base-Base interactions energy: -102.919 where: short stacking energy: -50.630 Base-Backbone interact. energy: -0.054 local terms energy: -81.102310 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -101.448338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.448338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.448338 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -31.756 Base-Backbone interact. energy: -0.532 local terms energy: -54.446900 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.910 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: 156 Temperature: 0.900000 Total energy: -342.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.402432 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.002 local terms energy: -104.630822 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.496 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -349.724766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.724766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.724766 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.037 local terms energy: -99.673626 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -339.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081883 (E_RNA) where: Base-Base interactions energy: -237.952 where: short stacking energy: -97.764 Base-Backbone interact. energy: -1.228 local terms energy: -99.901769 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -27.048 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -336.392928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.392928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.392928 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.266 local terms energy: -98.586385 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -27.226 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -310.763554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.763554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.763554 (E_RNA) where: Base-Base interactions energy: -211.178 where: short stacking energy: -97.663 Base-Backbone interact. energy: -0.002 local terms energy: -99.583861 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -27.351 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -318.102653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.102653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.102653 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -91.384 Base-Backbone interact. energy: -1.522 local terms energy: -97.033021 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -29.449 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -243.626936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.626936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.626936 (E_RNA) where: Base-Base interactions energy: -163.479 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.134 local terms energy: -80.014671 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -252.302138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.302138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.302138 (E_RNA) where: Base-Base interactions energy: -165.584 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.334 local terms energy: -86.384441 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -210.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263604 (E_RNA) where: Base-Base interactions energy: -139.426 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.027 local terms energy: -70.810970 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -91.457113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.457113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.457113 (E_RNA) where: Base-Base interactions energy: -36.979 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.451 local terms energy: -54.026542 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -349.307495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.307495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307495 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -104.019 Base-Backbone interact. energy: -1.246 local terms energy: -105.703737 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -334.795560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.795560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.795560 (E_RNA) where: Base-Base interactions energy: -238.864 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.708 local terms energy: -95.223018 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -24.252 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -337.508778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.508778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.508778 (E_RNA) where: Base-Base interactions energy: -238.499 where: short stacking energy: -98.782 Base-Backbone interact. energy: 0.159 local terms energy: -99.169062 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -320.338201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.338201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.338201 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.126 local terms energy: -94.550479 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.356 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -326.844899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844899 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -102.543 Base-Backbone interact. energy: 0.988 local terms energy: -97.186788 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -328.049672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.049672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049672 (E_RNA) where: Base-Base interactions energy: -231.334 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.174 local terms energy: -96.541446 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.153 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -264.097658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.097658 (E_RNA) where: Base-Base interactions energy: -174.376 where: short stacking energy: -82.825 Base-Backbone interact. energy: 1.176 local terms energy: -90.897675 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -218.319840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.319840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.319840 (E_RNA) where: Base-Base interactions energy: -143.424 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.256 local terms energy: -74.639929 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -237.328795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.328795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.328795 (E_RNA) where: Base-Base interactions energy: -162.497 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.106 local terms energy: -74.725456 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -109.775793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.775793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.775793 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -36.693 Base-Backbone interact. energy: -0.338 local terms energy: -42.202870 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -350.203574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.203574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.203574 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.167 local terms energy: -103.221434 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -350.245024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.245024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245024 (E_RNA) where: Base-Base interactions energy: -243.586 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.001 local terms energy: -106.657691 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -340.261512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.261512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.261512 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -102.476 Base-Backbone interact. energy: -1.765 local terms energy: -104.801118 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -19.367 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -333.674098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674098 (E_RNA) where: Base-Base interactions energy: -242.587 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.096 local terms energy: -90.991354 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.479 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -335.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.972117 (E_RNA) where: Base-Base interactions energy: -232.197 where: short stacking energy: -97.443 Base-Backbone interact. energy: 0.614 local terms energy: -104.389173 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -27.964 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -319.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320685 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.320 local terms energy: -95.309358 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -257.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.072211 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.994 local terms energy: -92.222872 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -218.568778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.568778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.568778 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.649 local terms energy: -70.301051 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -204.786217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786217 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.731 local terms energy: -71.613732 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -123.658439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.658439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.658439 (E_RNA) where: Base-Base interactions energy: -61.692 where: short stacking energy: -51.039 Base-Backbone interact. energy: 1.675 local terms energy: -63.640553 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -343.911946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.911946 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -102.900 Base-Backbone interact. energy: -2.049 local terms energy: -92.585838 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -13.173 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -345.567187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567187 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.000 local terms energy: -106.566772 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -335.229591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.229591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.229591 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.745 local terms energy: -106.490575 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -335.961623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.961623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.961623 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.002 local terms energy: -101.976135 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -29.284 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -322.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.618392 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.227 local terms energy: -89.269775 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -321.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330004 (E_RNA) where: Base-Base interactions energy: -226.199 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.006 local terms energy: -95.125289 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -242.470829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.470829 (E_RNA) where: Base-Base interactions energy: -160.513 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.255 local terms energy: -81.703457 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -186.457544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.457544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.457544 (E_RNA) where: Base-Base interactions energy: -118.694 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.533 local terms energy: -67.230511 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -13.901 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: 159 Temperature: 1.300000 Total energy: -213.994943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.994943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.994943 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.768 local terms energy: -73.227086 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -97.075395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.075395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.075395 (E_RNA) where: Base-Base interactions energy: -34.947 where: short stacking energy: -32.966 Base-Backbone interact. energy: -0.247 local terms energy: -61.881377 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -343.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920012 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.319 local terms energy: -100.474747 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.191 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -342.502715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.502715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.502715 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.178 local terms energy: -95.747602 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -25.738 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -337.613788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.613788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613788 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.003 local terms energy: -93.246467 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -329.612766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.612766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.612766 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.092 local terms energy: -91.691461 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -330.104435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.104435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.104435 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.129 local terms energy: -88.457240 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -321.080859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.080859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.080859 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.098 local terms energy: -89.285674 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -245.910481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.910481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.910481 (E_RNA) where: Base-Base interactions energy: -163.193 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.663 local terms energy: -82.054284 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -254.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447548 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -85.252 Base-Backbone interact. energy: -0.027 local terms energy: -89.452188 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.718 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -185.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.193870 (E_RNA) where: Base-Base interactions energy: -112.141 where: short stacking energy: -48.999 Base-Backbone interact. energy: 4.028 local terms energy: -77.081187 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -103.972716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.972716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.972716 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.147 local terms energy: -65.278364 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -346.948658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.948658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.948658 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.112 local terms energy: -108.292044 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -347.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.963814 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.171 local terms energy: -108.826120 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -28.863 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -345.458684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458684 (E_RNA) where: Base-Base interactions energy: -244.100 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.588 local terms energy: -100.770188 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -329.327503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327503 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.592 local terms energy: -97.984274 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -32.324 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: 161 Temperature: 1.100000 Total energy: -329.991666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991666 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.225 local terms energy: -100.622809 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -325.194338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194338 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -94.772 Base-Backbone interact. energy: -0.154 local terms energy: -98.769363 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -27.341 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -255.595470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.595470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.595470 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.270 local terms energy: -85.699807 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -21.319 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -236.378557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.378557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.378557 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.657 local terms energy: -77.099293 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -175.329405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.329405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.329405 (E_RNA) where: Base-Base interactions energy: -110.090 where: short stacking energy: -43.011 Base-Backbone interact. energy: 0.068 local terms energy: -65.306975 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -112.692785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692785 (E_RNA) where: Base-Base interactions energy: -48.078 where: short stacking energy: -21.436 Base-Backbone interact. energy: 0.784 local terms energy: -65.398398 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -342.855769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.855769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.855769 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.093 local terms energy: -103.618253 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -342.295584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.295584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.295584 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.159 local terms energy: -102.924654 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -339.421623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421623 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -103.606 Base-Backbone interact. energy: -0.564 local terms energy: -104.451272 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -327.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905422 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.048 local terms energy: -98.085448 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -27.795 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -334.663881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.663881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.663881 (E_RNA) where: Base-Base interactions energy: -233.773 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.479 local terms energy: -100.411777 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -319.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.577783 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.050 local terms energy: -91.005690 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.154 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -261.364260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.364260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364260 (E_RNA) where: Base-Base interactions energy: -170.554 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.001 local terms energy: -90.808821 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.539 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -293.461784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.461784 (E_RNA) where: Base-Base interactions energy: -212.795 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.151 local terms energy: -80.515852 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -21.166 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: 162 Temperature: 1.300000 Total energy: -175.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.067405 (E_RNA) where: Base-Base interactions energy: -97.526 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.267 local terms energy: -77.274293 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -135.532402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.532402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.532402 (E_RNA) where: Base-Base interactions energy: -74.271 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.336 local terms energy: -60.925596 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.481 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -330.965603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.965603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965603 (E_RNA) where: Base-Base interactions energy: -225.415 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.190 local terms energy: -105.360880 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.359 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -349.662062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.662062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.662062 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.071 local terms energy: -108.445607 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -333.066196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.066196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066196 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.005 local terms energy: -98.264107 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -334.952638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.952638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.952638 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.279 local terms energy: -100.671765 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -29.783 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -322.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.893437 (E_RNA) where: Base-Base interactions energy: -228.719 where: short stacking energy: -97.965 Base-Backbone interact. energy: 0.078 local terms energy: -94.252437 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -318.475731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475731 (E_RNA) where: Base-Base interactions energy: -229.598 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.838 local terms energy: -88.039609 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -233.535351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.535351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.535351 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.742 local terms energy: -83.349627 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -313.497542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.497542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.497542 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.107 local terms energy: -81.851451 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -202.106875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.106875 (E_RNA) where: Base-Base interactions energy: -132.649 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.185 local terms energy: -69.272071 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.357 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -138.986034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.986034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.986034 (E_RNA) where: Base-Base interactions energy: -84.455 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.428 local terms energy: -54.103352 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -7.194 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -343.382391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.382391 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.096 local terms energy: -102.936925 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -344.614678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.614678 (E_RNA) where: Base-Base interactions energy: -236.300 where: short stacking energy: -104.119 Base-Backbone interact. energy: -1.021 local terms energy: -107.293633 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -340.797074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797074 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.007 local terms energy: -102.383382 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -335.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.839736 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.020 local terms energy: -100.920026 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -312.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.973229 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -90.089 Base-Backbone interact. energy: 0.426 local terms energy: -94.046659 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.671 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -318.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697869 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.191 local terms energy: -98.946903 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.260 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -312.118106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.118106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.118106 (E_RNA) where: Base-Base interactions energy: -217.512 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.223 local terms energy: -94.383069 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -249.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.121149 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.060 local terms energy: -73.992808 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -178.653191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.653191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.653191 (E_RNA) where: Base-Base interactions energy: -108.448 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.276 local terms energy: -69.929293 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -140.354503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.354503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.354503 (E_RNA) where: Base-Base interactions energy: -79.372 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.963 local terms energy: -60.019240 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -14.694 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -344.291064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.291064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.291064 (E_RNA) where: Base-Base interactions energy: -244.157 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.358 local terms energy: -99.776507 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -340.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714381 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -104.654 Base-Backbone interact. energy: 0.409 local terms energy: -106.815625 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -29.061 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: 165 Temperature: 1.000000 Total energy: -336.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.994025 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.044 local terms energy: -104.585164 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -334.369070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.369070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.369070 (E_RNA) where: Base-Base interactions energy: -234.144 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.103 local terms energy: -100.122171 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -318.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.268412 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.145 local terms energy: -92.766469 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -319.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135344 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.840 local terms energy: -86.998388 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -322.677611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.677611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.677611 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.099 local terms energy: -91.619618 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -232.969844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.969844 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.754 local terms energy: -79.185688 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -186.816805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.816805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.816805 (E_RNA) where: Base-Base interactions energy: -107.283 where: short stacking energy: -53.663 Base-Backbone interact. energy: -0.104 local terms energy: -79.430343 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -7.997 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -113.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.914296 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.648 local terms energy: -54.394846 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -2.199 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -350.863359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.863359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.863359 (E_RNA) where: Base-Base interactions energy: -247.620 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.252 local terms energy: -102.991939 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -342.986833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.986833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.986833 (E_RNA) where: Base-Base interactions energy: -243.779 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.482 local terms energy: -98.725985 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -345.926825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926825 (E_RNA) where: Base-Base interactions energy: -239.469 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.007 local terms energy: -106.451405 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -30.967 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -337.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044312 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -95.538 Base-Backbone interact. energy: -0.894 local terms energy: -103.216294 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -331.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.483602 (E_RNA) where: Base-Base interactions energy: -228.720 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.097 local terms energy: -102.666353 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -310.863082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.863082 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -94.401 Base-Backbone interact. energy: 0.013 local terms energy: -100.885438 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -313.783759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783759 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -86.129 Base-Backbone interact. energy: -0.098 local terms energy: -86.531204 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -228.595057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.595057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595057 (E_RNA) where: Base-Base interactions energy: -151.128 where: short stacking energy: -64.735 Base-Backbone interact. energy: -1.664 local terms energy: -75.803204 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -181.142426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142426 (E_RNA) where: Base-Base interactions energy: -99.085 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.241 local terms energy: -81.816808 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -111.573062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.573062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.573062 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -20.288 Base-Backbone interact. energy: -0.174 local terms energy: -60.760561 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -345.694171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.694171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.694171 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.029 local terms energy: -101.435685 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -344.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.053129 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.182 local terms energy: -95.668680 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -27.807 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -337.135022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135022 (E_RNA) where: Base-Base interactions energy: -247.530 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.200 local terms energy: -89.405152 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -326.657559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657559 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.115 local terms energy: -96.758033 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -26.862 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -315.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.737096 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.977 local terms energy: -99.349667 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -323.021081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021081 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.089 local terms energy: -87.102837 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -319.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.976934 (E_RNA) where: Base-Base interactions energy: -224.964 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.607 local terms energy: -94.406018 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -26.775 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -233.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.026985 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -66.353 Base-Backbone interact. energy: 0.202 local terms energy: -77.380291 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -176.346297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.346297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.346297 (E_RNA) where: Base-Base interactions energy: -106.252 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.220 local terms energy: -69.874004 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -13.880 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -116.455469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.455469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.455469 (E_RNA) where: Base-Base interactions energy: -45.588 where: short stacking energy: -40.550 Base-Backbone interact. energy: -0.406 local terms energy: -70.461440 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -8.129 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -350.677547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.677547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.677547 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -93.109 Base-Backbone interact. energy: -3.070 local terms energy: -101.257286 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -26.974 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -347.010064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.010064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.010064 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.028 local terms energy: -106.396825 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -29.947 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: 168 Temperature: 1.000000 Total energy: -328.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.555911 (E_RNA) where: Base-Base interactions energy: -234.480 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.701 local terms energy: -93.374509 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -327.897047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.897047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.897047 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.000 local terms energy: -107.985640 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -28.267 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -314.071798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.071798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.071798 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.058 local terms energy: -91.191512 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -327.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.700114 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.150 local terms energy: -96.051455 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -316.335664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.335664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.335664 (E_RNA) where: Base-Base interactions energy: -225.626 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.001 local terms energy: -90.709201 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -215.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.247839 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.048 local terms energy: -76.171652 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -175.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.679430 (E_RNA) where: Base-Base interactions energy: -103.720 where: short stacking energy: -51.583 Base-Backbone interact. energy: -1.284 local terms energy: -70.675836 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -101.522642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.522642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.522642 (E_RNA) where: Base-Base interactions energy: -50.495 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.283 local terms energy: -50.744794 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: 3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -347.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.092742 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -98.505 Base-Backbone interact. energy: -0.261 local terms energy: -99.166662 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -341.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327591 (E_RNA) where: Base-Base interactions energy: -230.215 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.001 local terms energy: -111.112188 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -337.924553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.924553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.924553 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.004 local terms energy: -102.229751 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -328.655804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.655804 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.340 local terms energy: -95.073288 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -324.974952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.974952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974952 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.055 local terms energy: -96.660379 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -326.830894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830894 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.115 local terms energy: -100.926771 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -311.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120766 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.144 local terms energy: -95.277373 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -211.536588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536588 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.895 local terms energy: -77.993845 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -10.228 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -168.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.038911 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -53.539 Base-Backbone interact. energy: 1.194 local terms energy: -66.190358 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -7.763 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -93.810562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.810562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.810562 (E_RNA) where: Base-Base interactions energy: -38.284 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.646 local terms energy: -54.880479 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -351.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.631955 (E_RNA) where: Base-Base interactions energy: -247.592 where: short stacking energy: -110.553 Base-Backbone interact. energy: -0.536 local terms energy: -103.504018 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -345.167021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.167021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.167021 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -90.119 Base-Backbone interact. energy: -1.823 local terms energy: -99.863734 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.369 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -341.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.892032 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.001 local terms energy: -102.558305 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -318.245566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.245566 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.055 local terms energy: -90.853911 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -320.870263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.870263 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -88.312 Base-Backbone interact. energy: -0.421 local terms energy: -102.997078 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -17.248 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -319.775715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.775715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.775715 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.597 local terms energy: -93.831558 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.734 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -309.341272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.341272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.341272 (E_RNA) where: Base-Base interactions energy: -221.142 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.949 local terms energy: -87.250364 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -202.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571877 (E_RNA) where: Base-Base interactions energy: -128.380 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.209 local terms energy: -73.982973 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -170.962061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.962061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.962061 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -48.146 Base-Backbone interact. energy: 0.047 local terms energy: -71.169244 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -105.514024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.514024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.514024 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -31.937 Base-Backbone interact. energy: 0.333 local terms energy: -57.824843 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -345.248283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.248283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248283 (E_RNA) where: Base-Base interactions energy: -237.197 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.223 local terms energy: -107.828492 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -339.410376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.410376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410376 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.014 local terms energy: -105.364651 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -334.429225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.429225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.429225 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.125 local terms energy: -101.307821 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -331.298966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.298966 (E_RNA) where: Base-Base interactions energy: -228.507 where: short stacking energy: -102.470 Base-Backbone interact. energy: -0.003 local terms energy: -102.788586 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -329.512295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.512295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.512295 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.346 local terms energy: -88.574653 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -316.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480840 (E_RNA) where: Base-Base interactions energy: -225.912 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.120 local terms energy: -90.448941 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -311.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632342 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -82.744 Base-Backbone interact. energy: -1.184 local terms energy: -87.473416 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -202.520668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520668 (E_RNA) where: Base-Base interactions energy: -114.457 where: short stacking energy: -59.118 Base-Backbone interact. energy: -0.102 local terms energy: -87.961653 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -193.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.948196 (E_RNA) where: Base-Base interactions energy: -122.845 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.959 local terms energy: -70.144495 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -103.189246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189246 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -42.906 Base-Backbone interact. energy: -0.043 local terms energy: -60.239442 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -352.243927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.243927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.243927 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.044 local terms energy: -106.759299 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -29.654 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -337.024346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.024346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024346 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.084 local terms energy: -99.510716 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -340.387549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.387549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.387549 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.087 local terms energy: -110.336588 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -328.004220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004220 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -93.387 Base-Backbone interact. energy: 2.047 local terms energy: -94.683331 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -316.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.344946 (E_RNA) where: Base-Base interactions energy: -222.280 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.082 local terms energy: -93.982564 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -23.409 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -301.945486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.945486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945486 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.827 local terms energy: -82.291867 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -320.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.209723 (E_RNA) where: Base-Base interactions energy: -226.613 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.236 local terms energy: -93.360991 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -185.770071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.770071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.770071 (E_RNA) where: Base-Base interactions energy: -104.652 where: short stacking energy: -60.138 Base-Backbone interact. energy: -0.156 local terms energy: -80.961931 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -202.914535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.914535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.914535 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -61.280 Base-Backbone interact. energy: 0.003 local terms energy: -69.094829 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -11.375 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: 172 Temperature: 1.350000 Total energy: -102.927529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.927529 (E_RNA) where: Base-Base interactions energy: -45.899 where: short stacking energy: -24.230 Base-Backbone interact. energy: -0.690 local terms energy: -56.338717 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -7.896 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -351.875160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875160 (E_RNA) where: Base-Base interactions energy: -241.317 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.042 local terms energy: -110.516522 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -347.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.294348 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.005 local terms energy: -105.660983 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -351.942547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.942547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942547 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -109.278 Base-Backbone interact. energy: -1.108 local terms energy: -107.648440 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.931 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -333.153271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.153271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.153271 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.026 local terms energy: -96.249649 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -319.195554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.195554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.195554 (E_RNA) where: Base-Base interactions energy: -223.212 where: short stacking energy: -90.780 Base-Backbone interact. energy: -0.617 local terms energy: -95.366556 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -313.632640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.632640 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.086 local terms energy: -91.666749 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -309.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036165 (E_RNA) where: Base-Base interactions energy: -218.189 where: short stacking energy: -94.664 Base-Backbone interact. energy: 1.324 local terms energy: -92.170648 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.879 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -183.024034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.024034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.024034 (E_RNA) where: Base-Base interactions energy: -116.372 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.131 local terms energy: -66.521448 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -175.647996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.647996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.647996 (E_RNA) where: Base-Base interactions energy: -109.399 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.050 local terms energy: -66.199217 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -9.499 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -101.345985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345985 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.313 local terms energy: -59.519955 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -345.132046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.132046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.132046 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.000 local terms energy: -102.329038 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.035 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -339.536734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536734 (E_RNA) where: Base-Base interactions energy: -245.386 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.346 local terms energy: -93.804576 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -332.684173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684173 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -98.367 Base-Backbone interact. energy: 0.378 local terms energy: -107.673493 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -328.399492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.399492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.399492 (E_RNA) where: Base-Base interactions energy: -229.681 where: short stacking energy: -93.281 Base-Backbone interact. energy: 0.109 local terms energy: -98.827047 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.447 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -330.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.031427 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.074 local terms energy: -99.777854 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -23.542 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -319.580693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580693 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.039 local terms energy: -87.458542 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -14.479 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -310.750895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.750895 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -85.723 Base-Backbone interact. energy: -1.652 local terms energy: -89.979353 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -21.778 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -194.872361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.872361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.872361 (E_RNA) where: Base-Base interactions energy: -115.252 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.640 local terms energy: -78.980312 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -13.215 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -176.697006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.697006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.697006 (E_RNA) where: Base-Base interactions energy: -114.365 where: short stacking energy: -59.895 Base-Backbone interact. energy: 0.713 local terms energy: -63.045238 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -9.775 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.189443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.189443 (E_RNA) where: Base-Base interactions energy: -36.245 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.278 local terms energy: -63.665593 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -340.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.606736 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.156 local terms energy: -105.317199 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -27.608 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -342.857001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.857001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.857001 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.001 local terms energy: -110.972557 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -336.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361753 (E_RNA) where: Base-Base interactions energy: -235.663 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.001 local terms energy: -100.697695 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -28.114 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -325.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.362712 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.943 local terms energy: -95.313417 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -322.541738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.541738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.541738 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.046 local terms energy: -91.490600 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -313.856071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856071 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -101.247 Base-Backbone interact. energy: 0.158 local terms energy: -88.300722 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -311.913590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.913590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.913590 (E_RNA) where: Base-Base interactions energy: -223.286 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.144 local terms energy: -88.483419 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.610 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -198.187656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.187656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187656 (E_RNA) where: Base-Base interactions energy: -117.704 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.167 local terms energy: -80.316589 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -10.519 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -182.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.815850 (E_RNA) where: Base-Base interactions energy: -111.726 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.546 local terms energy: -70.543773 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -92.341546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341546 (E_RNA) where: Base-Base interactions energy: -28.356 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.309 local terms energy: -63.675887 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -4.584 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -348.301873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.301873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.301873 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.421 local terms energy: -104.858616 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -341.304041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.304041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.304041 (E_RNA) where: Base-Base interactions energy: -236.990 where: short stacking energy: -104.537 Base-Backbone interact. energy: -1.677 local terms energy: -102.637127 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -27.906 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -332.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.017568 (E_RNA) where: Base-Base interactions energy: -226.638 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.280 local terms energy: -105.099289 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -325.525198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525198 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.191 local terms energy: -95.061387 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -331.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488509 (E_RNA) where: Base-Base interactions energy: -227.453 where: short stacking energy: -102.659 Base-Backbone interact. energy: 0.373 local terms energy: -104.408017 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.707 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -323.276671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276671 (E_RNA) where: Base-Base interactions energy: -232.625 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.125 local terms energy: -90.526801 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -303.084140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.084140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.084140 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.970 local terms energy: -81.885044 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -21.510 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -244.385799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.385799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.385799 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -71.757 Base-Backbone interact. energy: 1.421 local terms energy: -86.610806 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -20.364 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -166.573849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573849 (E_RNA) where: Base-Base interactions energy: -95.026 where: short stacking energy: -42.676 Base-Backbone interact. energy: -0.286 local terms energy: -71.261468 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -108.601422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.601422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.601422 (E_RNA) where: Base-Base interactions energy: -44.517 where: short stacking energy: -44.517 Base-Backbone interact. energy: 0.063 local terms energy: -64.147730 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -343.851448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.851448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.851448 (E_RNA) where: Base-Base interactions energy: -239.966 where: short stacking energy: -103.618 Base-Backbone interact. energy: -0.395 local terms energy: -103.490497 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -29.443 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: 177 Temperature: 0.950000 Total energy: -341.609778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609778 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -97.953 Base-Backbone interact. energy: -1.700 local terms energy: -100.661331 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -26.949 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -343.227765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227765 (E_RNA) where: Base-Base interactions energy: -241.491 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.030 local terms energy: -101.706810 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -29.142 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -329.448051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.448051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.448051 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -104.532 Base-Backbone interact. energy: 0.205 local terms energy: -99.968062 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -27.407 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -331.425652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.425652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.425652 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.036 local terms energy: -97.591643 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -299.442463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.442463 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -85.568 Base-Backbone interact. energy: 0.908 local terms energy: -85.550337 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -309.801322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.801322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.801322 (E_RNA) where: Base-Base interactions energy: -229.277 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.592 local terms energy: -79.931981 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -241.180247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.180247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.180247 (E_RNA) where: Base-Base interactions energy: -153.863 where: short stacking energy: -69.901 Base-Backbone interact. energy: -0.081 local terms energy: -87.236164 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -150.061443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.061443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.061443 (E_RNA) where: Base-Base interactions energy: -75.770 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.050 local terms energy: -74.241585 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -100.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.093326 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -25.248 Base-Backbone interact. energy: -0.249 local terms energy: -59.670135 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -346.174248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.174248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.174248 (E_RNA) where: Base-Base interactions energy: -235.063 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.357 local terms energy: -110.755074 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -354.940691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.940691 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.001 local terms energy: -114.035166 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -351.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171839 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.019 local terms energy: -109.400307 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -32.056 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -320.471481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.471481 (E_RNA) where: Base-Base interactions energy: -223.943 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.203 local terms energy: -96.325230 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -23.021 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -323.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344146 (E_RNA) where: Base-Base interactions energy: -232.273 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.082 local terms energy: -90.989592 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -317.925279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925279 (E_RNA) where: Base-Base interactions energy: -222.378 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.048 local terms energy: -95.499143 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -26.293 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -293.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.507421 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.582 local terms energy: -88.436742 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -26.608 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -244.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.326008 (E_RNA) where: Base-Base interactions energy: -157.165 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.005 local terms energy: -87.156459 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -18.074 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -126.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627292 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.020 local terms energy: -72.968487 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -101.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.105048 (E_RNA) where: Base-Base interactions energy: -40.936 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.737 local terms energy: -59.431862 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -350.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.902153 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.775 local terms energy: -105.427238 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -339.081620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.081620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081620 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -101.685 Base-Backbone interact. energy: -1.577 local terms energy: -100.827034 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -333.414147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.414147 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.249 local terms energy: -103.354314 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -329.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469733 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.109 local terms energy: -97.287810 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -317.320795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.320795 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.305 local terms energy: -96.397345 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -25.081 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -319.802168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.802168 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.017 local terms energy: -95.232718 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -290.028934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.028934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.028934 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.324 local terms energy: -86.633151 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -262.101487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.101487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.101487 (E_RNA) where: Base-Base interactions energy: -172.896 where: short stacking energy: -86.279 Base-Backbone interact. energy: 0.858 local terms energy: -90.063361 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -178.852565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.852565 (E_RNA) where: Base-Base interactions energy: -115.156 where: short stacking energy: -46.531 Base-Backbone interact. energy: 1.744 local terms energy: -65.441035 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.275 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -101.891837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.891837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.891837 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.120 local terms energy: -61.887499 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -349.933376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.933376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.933376 (E_RNA) where: Base-Base interactions energy: -242.256 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.002 local terms energy: -107.675608 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -341.041980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041980 (E_RNA) where: Base-Base interactions energy: -237.719 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.016 local terms energy: -103.306605 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -339.897275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.897275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.897275 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.074 local terms energy: -96.802252 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -335.346489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.346489 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.240 local terms energy: -97.606820 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -312.055621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.055621 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.141 local terms energy: -92.210686 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -310.559978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.559978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.559978 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.475 local terms energy: -100.456691 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -311.068726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068726 (E_RNA) where: Base-Base interactions energy: -223.794 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.098 local terms energy: -87.176376 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -26.671 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -244.745693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.745693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.745693 (E_RNA) where: Base-Base interactions energy: -155.302 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.682 local terms energy: -88.761635 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -21.489 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -188.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.172805 (E_RNA) where: Base-Base interactions energy: -123.640 where: short stacking energy: -45.241 Base-Backbone interact. energy: -1.186 local terms energy: -63.346676 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -96.267357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.267357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.267357 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.484 local terms energy: -55.669614 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -350.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.152511 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.001 local terms energy: -101.291427 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -31.105 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -339.387361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.387361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.387361 (E_RNA) where: Base-Base interactions energy: -239.188 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.382 local terms energy: -99.817381 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -344.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.901779 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.613 local terms energy: -107.663519 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -330.858684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.858684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858684 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.538 local terms energy: -87.104220 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -321.323273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.323273 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.078 local terms energy: -93.914399 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -315.638346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.638346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638346 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -87.431 Base-Backbone interact. energy: -1.154 local terms energy: -87.297286 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -315.695342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.695342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.695342 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.123 local terms energy: -77.898750 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -1.726 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -201.997846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.997846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.997846 (E_RNA) where: Base-Base interactions energy: -130.116 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.173 local terms energy: -71.709518 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -190.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.187225 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.235 local terms energy: -58.460222 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -95.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.147908 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -27.472 Base-Backbone interact. energy: 1.190 local terms energy: -59.955742 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -342.893840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.893840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893840 (E_RNA) where: Base-Base interactions energy: -240.885 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.080 local terms energy: -101.929018 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -334.836203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.836203 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.007 local terms energy: -94.009855 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -335.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888635 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -101.629 Base-Backbone interact. energy: -0.002 local terms energy: -100.234109 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -332.075630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.075630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.075630 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.002 local terms energy: -96.618328 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.188 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -325.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.566710 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.606 local terms energy: -86.102897 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -320.071111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.071111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.071111 (E_RNA) where: Base-Base interactions energy: -222.693 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.015 local terms energy: -97.362939 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -27.809 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -309.325787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.325787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.325787 (E_RNA) where: Base-Base interactions energy: -211.276 where: short stacking energy: -91.443 Base-Backbone interact. energy: 1.156 local terms energy: -99.205411 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -197.334643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.334643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.334643 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.251 local terms energy: -71.041319 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -165.561447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.561447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.561447 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.029 local terms energy: -76.101207 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -96.675755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.675755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.675755 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.108 local terms energy: -58.191068 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -349.771227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.771227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.771227 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.094 local terms energy: -105.776100 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.443 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -326.314128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.314128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.314128 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -95.427 Base-Backbone interact. energy: -0.029 local terms energy: -90.448226 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -335.712714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.712714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712714 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.280 local terms energy: -102.645840 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.039 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -332.503797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.503797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.503797 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.378 local terms energy: -94.339730 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -330.852798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.852798 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.171 local terms energy: -99.730670 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -315.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546453 (E_RNA) where: Base-Base interactions energy: -221.242 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.079 local terms energy: -94.224918 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -319.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.547936 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.011 local terms energy: -95.860470 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.962 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -174.993486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.993486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.993486 (E_RNA) where: Base-Base interactions energy: -97.173 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.107 local terms energy: -77.713813 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -198.669168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669168 (E_RNA) where: Base-Base interactions energy: -121.977 where: short stacking energy: -66.258 Base-Backbone interact. energy: 0.041 local terms energy: -76.732857 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -13.731 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: 183 Temperature: 1.350000 Total energy: -108.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.900894 (E_RNA) where: Base-Base interactions energy: -43.413 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.250 local terms energy: -65.238037 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -345.329545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.329545 (E_RNA) where: Base-Base interactions energy: -242.237 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.138 local terms energy: -102.954652 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -343.090706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.090706 (E_RNA) where: Base-Base interactions energy: -235.761 where: short stacking energy: -93.563 Base-Backbone interact. energy: -3.267 local terms energy: -104.061837 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -338.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.413696 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.307 local terms energy: -102.361221 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -338.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181779 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -101.076 Base-Backbone interact. energy: -0.005 local terms energy: -101.812593 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.841 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -325.577498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.577498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577498 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.005 local terms energy: -94.616266 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.864 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -317.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.592408 (E_RNA) where: Base-Base interactions energy: -228.846 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.362 local terms energy: -88.384313 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -318.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.396843 (E_RNA) where: Base-Base interactions energy: -227.601 where: short stacking energy: -96.827 Base-Backbone interact. energy: 0.052 local terms energy: -90.848565 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -169.919064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.919064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.919064 (E_RNA) where: Base-Base interactions energy: -101.861 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.450 local terms energy: -67.608357 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -121.054383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.054383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.054383 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.518 local terms energy: -64.058760 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -205.167482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167482 (E_RNA) where: Base-Base interactions energy: -131.227 where: short stacking energy: -64.308 Base-Backbone interact. energy: 1.475 local terms energy: -75.415567 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -343.275798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.275798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.275798 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.100 local terms energy: -98.048407 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -343.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.382469 (E_RNA) where: Base-Base interactions energy: -241.666 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.055 local terms energy: -101.661306 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -347.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.668398 (E_RNA) where: Base-Base interactions energy: -239.605 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.351 local terms energy: -107.712877 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.355 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -325.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867323 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.241 local terms energy: -99.321404 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -25.094 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -326.828836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828836 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.104 local terms energy: -90.623876 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -23.941 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -324.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.053352 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.584 local terms energy: -95.155985 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.910 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -320.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038612 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.029 local terms energy: -102.905996 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -31.490 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -129.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.372651 (E_RNA) where: Base-Base interactions energy: -60.382 where: short stacking energy: -46.528 Base-Backbone interact. energy: -0.455 local terms energy: -68.535237 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -167.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027647 (E_RNA) where: Base-Base interactions energy: -99.874 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.300 local terms energy: -66.853541 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -205.398659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.398659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.398659 (E_RNA) where: Base-Base interactions energy: -119.301 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.262 local terms energy: -85.835611 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -345.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865752 (E_RNA) where: Base-Base interactions energy: -250.105 where: short stacking energy: -90.237 Base-Backbone interact. energy: -1.312 local terms energy: -94.448889 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -342.067836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.067836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067836 (E_RNA) where: Base-Base interactions energy: -243.894 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.094 local terms energy: -98.079719 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -15.075 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -341.581286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.581286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.581286 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.378 local terms energy: -110.077411 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -322.797848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.797848 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.098 local terms energy: -101.549129 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -333.808810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.808810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808810 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.002 local terms energy: -106.875771 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -326.213930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.213930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.213930 (E_RNA) where: Base-Base interactions energy: -240.608 where: short stacking energy: -100.174 Base-Backbone interact. energy: -1.291 local terms energy: -84.315121 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -305.565161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.565161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.565161 (E_RNA) where: Base-Base interactions energy: -206.229 where: short stacking energy: -83.996 Base-Backbone interact. energy: -0.101 local terms energy: -99.234951 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -107.459840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.459840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.459840 (E_RNA) where: Base-Base interactions energy: -46.638 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.203 local terms energy: -60.619160 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -197.005450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.005450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.005450 (E_RNA) where: Base-Base interactions energy: -116.137 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.149 local terms energy: -80.720084 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -18.168 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -129.547430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.547430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.547430 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -33.224 Base-Backbone interact. energy: -0.037 local terms energy: -68.500406 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -344.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.001948 (E_RNA) where: Base-Base interactions energy: -243.052 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.226 local terms energy: -100.723867 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -21.056 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -336.335010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335010 (E_RNA) where: Base-Base interactions energy: -227.570 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.239 local terms energy: -108.526416 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.471 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -337.700257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.700257 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.074 local terms energy: -104.555782 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -26.745 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -334.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767782 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.650 local terms energy: -99.376107 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.136 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: 187 Temperature: 1.100000 Total energy: -323.721087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721087 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.542 local terms energy: -97.366773 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -326.108480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.108480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.108480 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.482 local terms energy: -98.532595 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -310.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.399772 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.245 local terms energy: -84.134955 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -200.950111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950111 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.170 local terms energy: -73.016781 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -115.612146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612146 (E_RNA) where: Base-Base interactions energy: -60.260 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.496 local terms energy: -54.856470 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: 0.366 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -113.982723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.982723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.982723 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.414 local terms energy: -64.887866 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -349.444448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.444448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.444448 (E_RNA) where: Base-Base interactions energy: -240.510 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.001 local terms energy: -108.933617 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -32.932 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -335.789555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789555 (E_RNA) where: Base-Base interactions energy: -244.357 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.252 local terms energy: -91.180699 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -339.796302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.796302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.796302 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.106 local terms energy: -98.341327 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -328.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.207504 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.240 local terms energy: -96.858087 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -332.867539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.867539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.867539 (E_RNA) where: Base-Base interactions energy: -239.239 where: short stacking energy: -105.129 Base-Backbone interact. energy: 0.213 local terms energy: -93.841878 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.496 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -311.290906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.290906 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.713 local terms energy: -90.117833 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -25.647 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: 188 Temperature: 1.200000 Total energy: -311.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.277346 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.091 local terms energy: -81.530939 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -4.993 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -203.774131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.774131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.774131 (E_RNA) where: Base-Base interactions energy: -116.250 where: short stacking energy: -57.208 Base-Backbone interact. energy: 0.737 local terms energy: -88.260851 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -103.445891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445891 (E_RNA) where: Base-Base interactions energy: -54.614 where: short stacking energy: -30.634 Base-Backbone interact. energy: -0.399 local terms energy: -48.433325 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -155.665957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.665957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.665957 (E_RNA) where: Base-Base interactions energy: -90.814 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.385 local terms energy: -64.466872 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -349.638227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.638227 (E_RNA) where: Base-Base interactions energy: -240.169 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.909 local terms energy: -108.559721 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -340.120579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.120579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.120579 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.401 local terms energy: -103.588478 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -24.116 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -336.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284423 (E_RNA) where: Base-Base interactions energy: -235.883 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.085 local terms energy: -100.316875 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -328.795207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.795207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.795207 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.055 local terms energy: -101.269923 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -28.347 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -318.939138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.939138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.939138 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.211 local terms energy: -99.074402 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -311.302324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.302324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.302324 (E_RNA) where: Base-Base interactions energy: -221.374 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.120 local terms energy: -89.808715 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.503 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -308.897621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.897621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.897621 (E_RNA) where: Base-Base interactions energy: -217.484 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.014 local terms energy: -91.398996 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -202.963803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.963803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.963803 (E_RNA) where: Base-Base interactions energy: -122.835 where: short stacking energy: -64.590 Base-Backbone interact. energy: -1.044 local terms energy: -79.084850 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -100.353596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.353596 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -35.926 Base-Backbone interact. energy: -0.113 local terms energy: -62.994927 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -160.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.384916 (E_RNA) where: Base-Base interactions energy: -90.005 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.048 local terms energy: -70.331999 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -346.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979181 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.015 local terms energy: -108.723821 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -339.946493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.946493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.946493 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -108.803 Base-Backbone interact. energy: -0.583 local terms energy: -102.514035 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -11.429 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -339.802228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.802228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802228 (E_RNA) where: Base-Base interactions energy: -246.466 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.536 local terms energy: -92.800475 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -335.885535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.885535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.885535 (E_RNA) where: Base-Base interactions energy: -235.223 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.002 local terms energy: -100.659961 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -32.142 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -332.449220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.449220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.449220 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.036 local terms energy: -101.713368 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -319.500769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.500769 (E_RNA) where: Base-Base interactions energy: -223.250 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.003 local terms energy: -96.247729 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -320.423116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.423116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.423116 (E_RNA) where: Base-Base interactions energy: -226.021 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.127 local terms energy: -94.274744 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.153 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -214.018945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.018945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.018945 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.442 local terms energy: -70.419622 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -13.669 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: 190 Temperature: 1.300000 Total energy: -172.813215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.813215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.813215 (E_RNA) where: Base-Base interactions energy: -100.169 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.142 local terms energy: -72.502665 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -98.268676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.268676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.268676 (E_RNA) where: Base-Base interactions energy: -25.914 where: short stacking energy: -25.050 Base-Backbone interact. energy: -1.205 local terms energy: -71.149886 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -356.503648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.503648 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.250 local terms energy: -115.081051 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -334.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774071 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -101.703 Base-Backbone interact. energy: -1.002 local terms energy: -104.754217 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -333.851225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.851225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851225 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.189 local terms energy: -98.124089 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -335.776969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.776969 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.851 local terms energy: -100.162006 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -324.588942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.588942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.588942 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.359 local terms energy: -90.984214 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -322.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.812261 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.615 local terms energy: -102.392001 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -29.214 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -301.693237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693237 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -86.258 Base-Backbone interact. energy: -1.150 local terms energy: -91.088780 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -198.874975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.874975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874975 (E_RNA) where: Base-Base interactions energy: -119.678 where: short stacking energy: -68.247 Base-Backbone interact. energy: 0.028 local terms energy: -79.225407 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -210.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.111738 (E_RNA) where: Base-Base interactions energy: -131.658 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.351 local terms energy: -78.102667 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -129.469861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.469861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.469861 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -37.405 Base-Backbone interact. energy: -1.039 local terms energy: -62.836890 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -337.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666977 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.845 local terms energy: -99.625945 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -349.770260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770260 (E_RNA) where: Base-Base interactions energy: -242.427 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.004 local terms energy: -107.338675 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -31.269 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: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -346.914072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914072 (E_RNA) where: Base-Base interactions energy: -237.400 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.008 local terms energy: -109.505604 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -335.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.335866 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.965 local terms energy: -98.789670 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -331.064965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.064965 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.107 local terms energy: -97.771191 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -314.930692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.930692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.930692 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.010 local terms energy: -96.245813 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -27.564 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -323.997906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.997906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.997906 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.001 local terms energy: -96.597704 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -13.609 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -188.514451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.514451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.514451 (E_RNA) where: Base-Base interactions energy: -119.603 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.480 local terms energy: -68.430743 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -187.065506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065506 (E_RNA) where: Base-Base interactions energy: -115.432 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.454 local terms energy: -71.179318 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -165.783542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.783542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783542 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.411 local terms energy: -67.298504 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -344.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.600360 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.752 local terms energy: -105.697255 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -339.983614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.983614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.983614 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.002 local terms energy: -103.014912 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -18.373 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -338.106331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106331 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -101.550 Base-Backbone interact. energy: 0.795 local terms energy: -104.009386 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.761 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -334.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.116487 (E_RNA) where: Base-Base interactions energy: -232.581 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.362 local terms energy: -101.173856 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -328.520797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520797 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.154 local terms energy: -94.908104 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -321.427825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.427825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427825 (E_RNA) where: Base-Base interactions energy: -222.827 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.361 local terms energy: -98.240178 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -325.619915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.619915 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.043 local terms energy: -101.138795 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -186.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.204644 (E_RNA) where: Base-Base interactions energy: -115.774 where: short stacking energy: -55.743 Base-Backbone interact. energy: 0.898 local terms energy: -71.327857 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -197.216121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.216121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.216121 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.842 local terms energy: -76.359226 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -171.478156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.478156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.478156 (E_RNA) where: Base-Base interactions energy: -102.457 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.059 local terms energy: -68.962229 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -349.829904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.829904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.829904 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.001 local terms energy: -106.832148 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -30.819 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -339.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.777791 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.005 local terms energy: -98.825122 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -340.299539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299539 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.047 local terms energy: -98.107886 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -328.648275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648275 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -92.994 Base-Backbone interact. energy: 0.270 local terms energy: -91.168794 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -24.939 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: 194 Temperature: 1.100000 Total energy: -332.511309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.511309 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -96.923 Base-Backbone interact. energy: 0.145 local terms energy: -103.409948 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -31.085 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -325.486454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.486454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.486454 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.068 local terms energy: -89.259312 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -308.977779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.977779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.977779 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.268 local terms energy: -92.636401 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -192.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392054 (E_RNA) where: Base-Base interactions energy: -114.467 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.325 local terms energy: -77.599777 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -217.538091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.538091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.538091 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.252 local terms energy: -80.277266 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -170.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.503026 (E_RNA) where: Base-Base interactions energy: -104.571 where: short stacking energy: -56.947 Base-Backbone interact. energy: -1.282 local terms energy: -64.649836 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -350.422718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422718 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.319 local terms energy: -99.206028 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -339.792111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792111 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -102.055 Base-Backbone interact. energy: -0.395 local terms energy: -104.691307 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -27.991 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -338.323529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.323529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.323529 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.085 local terms energy: -99.184907 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -329.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.350671 (E_RNA) where: Base-Base interactions energy: -226.363 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.408 local terms energy: -102.579895 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -325.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.172510 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.068 local terms energy: -94.896932 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -325.346595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.346595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.346595 (E_RNA) where: Base-Base interactions energy: -224.659 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.586 local terms energy: -100.101751 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -28.677 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -293.534591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.534591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.534591 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.095 local terms energy: -88.321354 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -180.401118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.401118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.401118 (E_RNA) where: Base-Base interactions energy: -104.315 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.121 local terms energy: -75.965342 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -194.668155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.668155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.668155 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.068 local terms energy: -70.159064 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -180.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.278268 (E_RNA) where: Base-Base interactions energy: -103.941 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.481 local terms energy: -75.856275 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -354.100988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.100988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.100988 (E_RNA) where: Base-Base interactions energy: -237.603 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.007 local terms energy: -116.490979 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -32.198 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -345.244232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244232 (E_RNA) where: Base-Base interactions energy: -243.580 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.042 local terms energy: -101.622106 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -333.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.880921 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -100.906 Base-Backbone interact. energy: -1.439 local terms energy: -96.024080 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -330.331224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.331224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331224 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.021 local terms energy: -95.452823 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -329.983089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.983089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.983089 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -97.816 Base-Backbone interact. energy: -1.858 local terms energy: -103.259289 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -30.915 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: 196 Temperature: 1.150000 Total energy: -319.723944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.723944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.723944 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -92.463 Base-Backbone interact. energy: -0.114 local terms energy: -88.222582 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -307.492974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.492974 (E_RNA) where: Base-Base interactions energy: -221.066 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.378 local terms energy: -86.048846 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -193.033430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.033430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.033430 (E_RNA) where: Base-Base interactions energy: -128.449 where: short stacking energy: -57.206 Base-Backbone interact. energy: 0.211 local terms energy: -64.796242 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -13.850 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -206.300404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.300404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.300404 (E_RNA) where: Base-Base interactions energy: -128.553 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.240 local terms energy: -77.506792 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -152.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.775081 (E_RNA) where: Base-Base interactions energy: -100.233 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.352 local terms energy: -52.190357 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -3.191 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -349.087861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.087861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.087861 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.003 local terms energy: -108.903305 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -343.583609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.583609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.583609 (E_RNA) where: Base-Base interactions energy: -237.882 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.007 local terms energy: -105.694460 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -29.463 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: 197 Temperature: 1.000000 Total energy: -336.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.731358 (E_RNA) where: Base-Base interactions energy: -236.574 where: short stacking energy: -92.735 Base-Backbone interact. energy: -0.132 local terms energy: -100.025023 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -10.030 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -342.360035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.360035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360035 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.280 local terms energy: -111.891120 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -30.548 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -331.998451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.998451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.998451 (E_RNA) where: Base-Base interactions energy: -231.222 where: short stacking energy: -100.438 Base-Backbone interact. energy: -0.632 local terms energy: -100.144761 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -312.544039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.544039 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -96.090 Base-Backbone interact. energy: -1.303 local terms energy: -86.885223 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -318.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.762149 (E_RNA) where: Base-Base interactions energy: -217.813 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.035 local terms energy: -100.914353 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -218.203276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.203276 (E_RNA) where: Base-Base interactions energy: -136.876 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.469 local terms energy: -80.858429 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -18.785 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -195.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.250653 (E_RNA) where: Base-Base interactions energy: -120.169 where: short stacking energy: -58.009 Base-Backbone interact. energy: 0.754 local terms energy: -75.835445 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -104.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377653 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -23.945 Base-Backbone interact. energy: 0.442 local terms energy: -62.609620 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -351.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.742081 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.000 local terms energy: -111.371559 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -31.393 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -343.332481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.332481 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.123 local terms energy: -102.952857 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -32.323 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -332.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223170 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -96.600 Base-Backbone interact. energy: -0.183 local terms energy: -103.470804 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.567 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -340.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.253597 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.347 local terms energy: -104.055795 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -330.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.812253 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.912 local terms energy: -96.890971 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -322.890224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.890224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.890224 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.724 local terms energy: -88.630975 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.110 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -319.931373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.931373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.931373 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.218 local terms energy: -101.480616 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -191.826926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.826926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.826926 (E_RNA) where: Base-Base interactions energy: -117.525 where: short stacking energy: -56.040 Base-Backbone interact. energy: -0.311 local terms energy: -73.991551 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -186.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.417987 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.058 local terms energy: -69.796629 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -100.372157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.372157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.372157 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -24.223 Base-Backbone interact. energy: -0.265 local terms energy: -64.913799 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -13.226 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -349.833533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.833533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833533 (E_RNA) where: Base-Base interactions energy: -238.738 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.292 local terms energy: -110.803217 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -29.810 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -345.088025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088025 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.608 local terms energy: -107.333921 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -334.327781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.327781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.327781 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.081 local terms energy: -96.031519 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -334.666089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666089 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.155 local terms energy: -100.205652 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -332.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.576192 (E_RNA) where: Base-Base interactions energy: -231.748 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.615 local terms energy: -100.212759 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -319.840548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.840548 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.304 local terms energy: -100.922736 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.107 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -311.544395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.544395 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.182 local terms energy: -85.221887 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.619 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -193.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.942991 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.032 local terms energy: -76.861835 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -179.079012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.079012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.079012 (E_RNA) where: Base-Base interactions energy: -101.978 where: short stacking energy: -52.363 Base-Backbone interact. energy: 1.663 local terms energy: -78.764112 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -8.746 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: 199 Temperature: 1.350000 Total energy: -101.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.470754 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -29.711 Base-Backbone interact. energy: -1.101 local terms energy: -63.099948 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -351.117917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.117917 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -108.757 Base-Backbone interact. energy: -0.221 local terms energy: -109.004832 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -341.683059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.683059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.683059 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.517 local terms energy: -103.427945 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -337.217833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.217833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.217833 (E_RNA) where: Base-Base interactions energy: -236.326 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.360 local terms energy: -100.531929 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -327.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890383 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.113 local terms energy: -89.302418 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -335.546537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.546537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.546537 (E_RNA) where: Base-Base interactions energy: -230.199 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.437 local terms energy: -104.910751 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -317.941310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.941310 (E_RNA) where: Base-Base interactions energy: -221.261 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.260 local terms energy: -96.420260 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.425 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -309.557546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.557546 (E_RNA) where: Base-Base interactions energy: -215.499 where: short stacking energy: -83.494 Base-Backbone interact. energy: -0.413 local terms energy: -93.645306 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -206.894268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.894268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894268 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.327 local terms energy: -70.202806 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -180.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.549884 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -48.027 Base-Backbone interact. energy: -0.382 local terms energy: -74.949097 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -108.731864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.731864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.731864 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.174 local terms energy: -70.360304 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -349.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856967 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.468 local terms energy: -110.452645 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -345.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685011 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -101.250 Base-Backbone interact. energy: 0.332 local terms energy: -109.220339 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -333.794826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.794826 (E_RNA) where: Base-Base interactions energy: -237.628 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.102 local terms energy: -96.064621 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -328.123921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.123921 (E_RNA) where: Base-Base interactions energy: -224.161 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.001 local terms energy: -103.962392 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -333.673386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673386 (E_RNA) where: Base-Base interactions energy: -248.163 where: short stacking energy: -89.354 Base-Backbone interact. energy: 0.523 local terms energy: -86.033155 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -318.532336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.532336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.532336 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.210 local terms energy: -97.779899 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -22.694 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -314.298938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.298938 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.729 local terms energy: -83.631850 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -182.606674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.606674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.606674 (E_RNA) where: Base-Base interactions energy: -121.060 where: short stacking energy: -62.974 Base-Backbone interact. energy: 0.615 local terms energy: -62.161674 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -221.672125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.672125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.672125 (E_RNA) where: Base-Base interactions energy: -140.606 where: short stacking energy: -69.387 Base-Backbone interact. energy: 4.450 local terms energy: -85.516507 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765562 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -31.819 Base-Backbone interact. energy: -1.753 local terms energy: -41.351682 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: 2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -348.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.405812 (E_RNA) where: Base-Base interactions energy: -243.717 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.790 local terms energy: -103.898128 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -348.732189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.732189 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.038 local terms energy: -107.652591 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -337.943103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.943103 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.540 local terms energy: -102.957485 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.353 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -324.821594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.821594 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.150 local terms energy: -92.909726 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -326.947835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947835 (E_RNA) where: Base-Base interactions energy: -230.748 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.126 local terms energy: -96.073471 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -320.119554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.119554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.119554 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.318 local terms energy: -92.019699 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -322.813510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.813510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.813510 (E_RNA) where: Base-Base interactions energy: -226.956 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.039 local terms energy: -95.817897 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.359 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -181.946850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.946850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.946850 (E_RNA) where: Base-Base interactions energy: -115.545 where: short stacking energy: -51.468 Base-Backbone interact. energy: 0.971 local terms energy: -67.372530 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -199.378301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.378301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.378301 (E_RNA) where: Base-Base interactions energy: -129.780 where: short stacking energy: -63.483 Base-Backbone interact. energy: 0.592 local terms energy: -70.190591 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -108.371449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371449 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -37.858 Base-Backbone interact. energy: -0.264 local terms energy: -67.947766 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -7.860 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -351.194935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194935 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.404 local terms energy: -104.683380 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.078 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -335.428559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.428559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428559 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.018 local terms energy: -100.613388 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.593 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -340.220237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.220237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.220237 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.002 local terms energy: -105.034718 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -327.732624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732624 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -91.187 Base-Backbone interact. energy: -1.350 local terms energy: -93.373230 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -328.515370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.515370 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.091 local terms energy: -96.337494 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.185 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -319.708885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.708885 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -104.857 Base-Backbone interact. energy: 0.736 local terms energy: -87.012481 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -302.564744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.564744 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.022 local terms energy: -87.154315 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -203.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.949285 (E_RNA) where: Base-Base interactions energy: -122.960 where: short stacking energy: -50.680 Base-Backbone interact. energy: -0.526 local terms energy: -80.462571 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -167.426256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.426256 (E_RNA) where: Base-Base interactions energy: -104.830 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.030 local terms energy: -62.566164 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -8.937 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: 203 Temperature: 1.350000 Total energy: -96.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.207794 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.409 local terms energy: -63.143154 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -346.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.688938 (E_RNA) where: Base-Base interactions energy: -243.883 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.717 local terms energy: -102.088844 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -345.356232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.356232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.356232 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.413 local terms energy: -105.570759 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -30.329 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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -336.315469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.315469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315469 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.298 local terms energy: -101.770031 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -14.115 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -339.601771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.601771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.601771 (E_RNA) where: Base-Base interactions energy: -239.899 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.836 local terms energy: -98.866776 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -322.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.701716 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.321 local terms energy: -87.811584 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -314.966850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.966850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.966850 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.000 local terms energy: -90.295781 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -314.006873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.006873 (E_RNA) where: Base-Base interactions energy: -216.998 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.058 local terms energy: -96.950181 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -195.519632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.519632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.519632 (E_RNA) where: Base-Base interactions energy: -115.338 where: short stacking energy: -56.315 Base-Backbone interact. energy: -1.381 local terms energy: -78.800444 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -132.720040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.720040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.720040 (E_RNA) where: Base-Base interactions energy: -65.637 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.219 local terms energy: -66.864530 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -3.559 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -104.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149047 (E_RNA) where: Base-Base interactions energy: -51.101 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.503 local terms energy: -52.544637 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -355.352062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.352062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352062 (E_RNA) where: Base-Base interactions energy: -250.344 where: short stacking energy: -110.019 Base-Backbone interact. energy: -0.402 local terms energy: -104.606152 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -31.594 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -334.361771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.361771 (E_RNA) where: Base-Base interactions energy: -236.015 where: short stacking energy: -100.851 Base-Backbone interact. energy: -1.841 local terms energy: -96.505747 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -14.289 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -342.950475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950475 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.586 local terms energy: -108.814469 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.507 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -332.989002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.989002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.989002 (E_RNA) where: Base-Base interactions energy: -233.222 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.122 local terms energy: -99.645652 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -332.595336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.595336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595336 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.105 local terms energy: -100.818376 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -312.993136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.993136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.993136 (E_RNA) where: Base-Base interactions energy: -224.062 where: short stacking energy: -92.455 Base-Backbone interact. energy: 0.140 local terms energy: -89.071334 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -312.522487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.522487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.522487 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.126 local terms energy: -89.235968 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -184.686671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.686671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.686671 (E_RNA) where: Base-Base interactions energy: -111.832 where: short stacking energy: -59.003 Base-Backbone interact. energy: -0.058 local terms energy: -72.796383 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -14.835 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -115.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.872019 (E_RNA) where: Base-Base interactions energy: -54.343 where: short stacking energy: -32.364 Base-Backbone interact. energy: 0.011 local terms energy: -61.539889 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.833598 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.113 local terms energy: -68.002689 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -1.061 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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -350.899115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.899115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.899115 (E_RNA) where: Base-Base interactions energy: -238.950 where: short stacking energy: -102.492 Base-Backbone interact. energy: -0.052 local terms energy: -111.897080 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -29.027 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: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -340.694601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694601 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.123 local terms energy: -95.478100 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -16.996 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -332.487526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.487526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.487526 (E_RNA) where: Base-Base interactions energy: -231.149 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.165 local terms energy: -101.173903 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -330.664582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664582 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.401 local terms energy: -91.009078 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -327.834034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.834034 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.140 local terms energy: -95.021579 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -317.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.249644 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.164 local terms energy: -92.756264 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -311.722727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.722727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.722727 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.101 local terms energy: -92.306703 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -198.218411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.218411 (E_RNA) where: Base-Base interactions energy: -117.462 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.274 local terms energy: -80.482532 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -12.510 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -110.312257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312257 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -36.181 Base-Backbone interact. energy: -0.222 local terms energy: -67.519730 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.685 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -93.608727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.608727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.608727 (E_RNA) where: Base-Base interactions energy: -44.731 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.415 local terms energy: -48.462749 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -355.787663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787663 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -113.847 Base-Backbone interact. energy: -1.328 local terms energy: -105.199821 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -32.868 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: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -342.379615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.379615 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.002 local terms energy: -103.627050 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -340.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.802968 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.185 local terms energy: -105.914052 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -30.270 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -330.119241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.119241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.119241 (E_RNA) where: Base-Base interactions energy: -231.811 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.054 local terms energy: -98.254055 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -322.182463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.182463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.182463 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.066 local terms energy: -89.292362 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -309.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.942026 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.004 local terms energy: -90.073600 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -310.381217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.381217 (E_RNA) where: Base-Base interactions energy: -219.737 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.148 local terms energy: -90.495716 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -198.220926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.220926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.220926 (E_RNA) where: Base-Base interactions energy: -122.298 where: short stacking energy: -52.476 Base-Backbone interact. energy: -0.238 local terms energy: -75.685154 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -142.523687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.523687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.523687 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.606 local terms energy: -61.404622 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -15.042 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -105.536661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.536661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.536661 (E_RNA) where: Base-Base interactions energy: -54.508 where: short stacking energy: -37.688 Base-Backbone interact. energy: -0.819 local terms energy: -50.208957 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 0.404 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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -341.650571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.650571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650571 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.021 local terms energy: -100.865013 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.653 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -337.436669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436669 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -105.720 Base-Backbone interact. energy: 0.187 local terms energy: -99.593653 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -28.390 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -335.215693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.215693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.215693 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.078 local terms energy: -100.314879 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.842 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -336.569496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.569496 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.004 local terms energy: -99.338454 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -322.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.135948 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.028 local terms energy: -98.153374 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -317.074640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.074640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.074640 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.166 local terms energy: -91.106880 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -297.622840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.622840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.622840 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.288 local terms energy: -84.958184 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -187.721900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.721900 (E_RNA) where: Base-Base interactions energy: -119.404 where: short stacking energy: -51.380 Base-Backbone interact. energy: -0.284 local terms energy: -68.033789 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -126.396963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.396963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.396963 (E_RNA) where: Base-Base interactions energy: -62.433 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.265 local terms energy: -63.698969 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -136.134298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.134298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.134298 (E_RNA) where: Base-Base interactions energy: -75.509 where: short stacking energy: -45.451 Base-Backbone interact. energy: -1.000 local terms energy: -59.624805 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -344.979507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.979507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.979507 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.002 local terms energy: -106.203285 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -30.202 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -341.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207743 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.020 local terms energy: -102.617154 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.500 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -335.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.759664 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.011 local terms energy: -93.389610 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -342.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354199 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.012 local terms energy: -101.846033 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -327.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.005384 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -97.850 Base-Backbone interact. energy: -0.101 local terms energy: -88.138690 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -25.733 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -317.755104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.755104 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -92.592 Base-Backbone interact. energy: -0.338 local terms energy: -95.771562 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -281.356151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.356151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.356151 (E_RNA) where: Base-Base interactions energy: -194.618 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.352 local terms energy: -86.386031 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -113.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948956 (E_RNA) where: Base-Base interactions energy: -37.170 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.147 local terms energy: -76.631981 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -198.304192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.304192 (E_RNA) where: Base-Base interactions energy: -121.454 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.248 local terms energy: -76.601741 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -110.494174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.494174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.494174 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.493 local terms energy: -57.714699 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -348.499818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499818 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -109.338 Base-Backbone interact. energy: -0.000 local terms energy: -103.019194 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -339.028889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.028889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028889 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.006 local terms energy: -105.948071 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -330.294828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.294828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.294828 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.327 local terms energy: -105.652569 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -331.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.404199 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -98.254 Base-Backbone interact. energy: 0.646 local terms energy: -96.468772 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -23.780 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -329.625152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.625152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.625152 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.703 local terms energy: -93.804975 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -318.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719140 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -91.245 Base-Backbone interact. energy: -0.035 local terms energy: -95.977642 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -12.678 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -284.929895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.929895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929895 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.015 local terms energy: -92.561067 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -105.611931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.611931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.611931 (E_RNA) where: Base-Base interactions energy: -42.442 where: short stacking energy: -42.442 Base-Backbone interact. energy: -0.452 local terms energy: -62.718061 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -199.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.619122 (E_RNA) where: Base-Base interactions energy: -115.406 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.110 local terms energy: -84.102435 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -98.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436494 (E_RNA) where: Base-Base interactions energy: -37.912 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.299 local terms energy: -60.225614 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -0.597 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -348.415163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.415163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415163 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.527 local terms energy: -109.549525 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -32.579 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -345.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.968292 (E_RNA) where: Base-Base interactions energy: -238.524 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.724 local terms energy: -106.720269 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -344.047706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.047706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.047706 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.248 local terms energy: -93.904592 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.166 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -327.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997271 (E_RNA) where: Base-Base interactions energy: -229.616 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.158 local terms energy: -98.223321 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -23.350 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -332.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.410572 (E_RNA) where: Base-Base interactions energy: -243.855 where: short stacking energy: -89.869 Base-Backbone interact. energy: -0.370 local terms energy: -88.185612 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -20.419 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -316.578573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578573 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.037 local terms energy: -96.584757 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -279.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.962035 (E_RNA) where: Base-Base interactions energy: -201.025 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.576 local terms energy: -78.360355 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -186.640276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640276 (E_RNA) where: Base-Base interactions energy: -110.083 where: short stacking energy: -60.230 Base-Backbone interact. energy: 1.275 local terms energy: -77.831853 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -10.611 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -109.945945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945945 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -30.298 Base-Backbone interact. energy: -1.425 local terms energy: -58.393196 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -86.932796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.932796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.932796 (E_RNA) where: Base-Base interactions energy: -34.420 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.189 local terms energy: -52.323830 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -348.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383805 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.025 local terms energy: -107.343383 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -31.287 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: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -350.466868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.466868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.466868 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.547 local terms energy: -109.594131 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.699 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -334.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.258128 (E_RNA) where: Base-Base interactions energy: -241.359 where: short stacking energy: -97.634 Base-Backbone interact. energy: -0.930 local terms energy: -91.969632 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -334.398930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398930 (E_RNA) where: Base-Base interactions energy: -238.841 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.602 local terms energy: -94.955647 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.466 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -331.898823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898823 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.290 local terms energy: -93.502411 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.887 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -330.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855075 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.002 local terms energy: -92.398091 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -274.043658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.043658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.043658 (E_RNA) where: Base-Base interactions energy: -186.963 where: short stacking energy: -70.440 Base-Backbone interact. energy: -0.286 local terms energy: -86.795100 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -181.517680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.517680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.517680 (E_RNA) where: Base-Base interactions energy: -113.823 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.166 local terms energy: -67.527844 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -131.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.544660 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.216 local terms energy: -61.492865 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -9.479 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -92.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.441093 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.256 local terms energy: -55.081848 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -348.039551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.039551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.039551 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -102.692 Base-Backbone interact. energy: -2.253 local terms energy: -103.012220 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -338.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.124630 (E_RNA) where: Base-Base interactions energy: -241.814 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.955 local terms energy: -95.355868 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -343.866677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866677 (E_RNA) where: Base-Base interactions energy: -240.623 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.353 local terms energy: -102.890285 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -330.404015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.404015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404015 (E_RNA) where: Base-Base interactions energy: -232.719 where: short stacking energy: -98.681 Base-Backbone interact. energy: -0.000 local terms energy: -97.685200 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -334.533061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.533061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.533061 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.675 local terms energy: -107.044632 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -278.642396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642396 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.035 local terms energy: -81.508973 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.458 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -296.022347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.022347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.022347 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.144 local terms energy: -82.202296 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -193.302559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.302559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.302559 (E_RNA) where: Base-Base interactions energy: -124.244 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.165 local terms energy: -68.893752 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -111.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.296297 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.457 local terms energy: -67.696926 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -107.472023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.472023 (E_RNA) where: Base-Base interactions energy: -58.777 where: short stacking energy: -26.074 Base-Backbone interact. energy: -1.186 local terms energy: -47.509464 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: 9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -346.046988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046988 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.004 local terms energy: -97.575734 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -343.571167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.571167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.571167 (E_RNA) where: Base-Base interactions energy: -236.151 where: short stacking energy: -105.298 Base-Backbone interact. energy: -2.300 local terms energy: -105.120751 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -337.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695578 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -103.052 Base-Backbone interact. energy: -1.906 local terms energy: -96.547740 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -30.031 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -328.948136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.948136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.948136 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.753 local terms energy: -98.497650 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -327.074815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.074815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.074815 (E_RNA) where: Base-Base interactions energy: -229.434 where: short stacking energy: -89.367 Base-Backbone interact. energy: -1.415 local terms energy: -96.225866 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.748 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -279.224388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.224388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.224388 (E_RNA) where: Base-Base interactions energy: -198.525 where: short stacking energy: -87.542 Base-Backbone interact. energy: -1.224 local terms energy: -79.475078 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -206.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060231 (E_RNA) where: Base-Base interactions energy: -121.176 where: short stacking energy: -57.449 Base-Backbone interact. energy: -0.022 local terms energy: -84.862963 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -304.047253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.047253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.047253 (E_RNA) where: Base-Base interactions energy: -228.812 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.232 local terms energy: -75.003341 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -116.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.908239 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -27.929 Base-Backbone interact. energy: -0.220 local terms energy: -67.069757 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.429 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -123.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.502144 (E_RNA) where: Base-Base interactions energy: -63.047 where: short stacking energy: -33.545 Base-Backbone interact. energy: -1.484 local terms energy: -58.971686 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -343.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.206612 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.376 local terms energy: -104.658044 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -24.997 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -340.573905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573905 (E_RNA) where: Base-Base interactions energy: -238.948 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.576 local terms energy: -101.049937 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -27.300 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -342.858665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858665 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.017 local terms energy: -105.182208 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.430 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -327.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233866 (E_RNA) where: Base-Base interactions energy: -229.514 where: short stacking energy: -90.569 Base-Backbone interact. energy: 0.503 local terms energy: -98.222901 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -325.799210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.799210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.799210 (E_RNA) where: Base-Base interactions energy: -229.667 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.003 local terms energy: -96.129592 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -291.825661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.825661 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.097 local terms energy: -85.507935 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.812 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -254.742390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.742390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.742390 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.554 local terms energy: -80.732714 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -317.360388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360388 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.041 local terms energy: -90.575733 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -96.887925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.887925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887925 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -35.324 Base-Backbone interact. energy: 1.353 local terms energy: -61.195462 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.526 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -112.799368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.799368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.799368 (E_RNA) where: Base-Base interactions energy: -47.042 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.037 local terms energy: -65.793913 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.484 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -351.720394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.720394 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.101 local terms energy: -103.362963 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -342.638406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.638406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.638406 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.022 local terms energy: -99.766832 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.239 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: 216 Temperature: 1.000000 Total energy: -331.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.584508 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.078 local terms energy: -101.519532 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -23.829 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -340.886805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.886805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886805 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.002 local terms energy: -95.896077 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -308.788980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.788980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.788980 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.089 local terms energy: -89.023982 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -320.033769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.033769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.033769 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.002 local terms energy: -97.746433 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -315.918385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918385 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.986 local terms energy: -83.909624 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -24.539 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -243.249062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.249062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.249062 (E_RNA) where: Base-Base interactions energy: -159.128 where: short stacking energy: -79.911 Base-Backbone interact. energy: -1.476 local terms energy: -82.645258 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -7.599 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -104.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.372894 (E_RNA) where: Base-Base interactions energy: -37.553 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.031 local terms energy: -66.789196 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -97.586578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.586578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.586578 (E_RNA) where: Base-Base interactions energy: -33.314 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.469 local terms energy: -63.804216 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -339.644026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.644026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.644026 (E_RNA) where: Base-Base interactions energy: -243.816 where: short stacking energy: -97.053 Base-Backbone interact. energy: 0.246 local terms energy: -96.074776 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -345.051763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.051763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.051763 (E_RNA) where: Base-Base interactions energy: -241.199 where: short stacking energy: -106.444 Base-Backbone interact. energy: 0.421 local terms energy: -104.273282 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -326.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.433306 (E_RNA) where: Base-Base interactions energy: -229.432 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.077 local terms energy: -95.924816 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -333.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.038198 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.117 local terms energy: -96.471565 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.021 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -325.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609212 (E_RNA) where: Base-Base interactions energy: -225.055 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.690 local terms energy: -99.863600 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -318.291473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.291473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291473 (E_RNA) where: Base-Base interactions energy: -216.775 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.232 local terms energy: -101.284579 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -305.989769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.989769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.989769 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.004 local terms energy: -97.719279 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -246.136550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136550 (E_RNA) where: Base-Base interactions energy: -171.697 where: short stacking energy: -69.918 Base-Backbone interact. energy: -0.229 local terms energy: -74.211206 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -109.442366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.442366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.442366 (E_RNA) where: Base-Base interactions energy: -43.552 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.955 local terms energy: -64.935074 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -7.015 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: 217 Temperature: 1.350000 Total energy: -108.607861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.607861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.607861 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -49.584 Base-Backbone interact. energy: 0.738 local terms energy: -59.759603 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -349.215497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.215497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.215497 (E_RNA) where: Base-Base interactions energy: -243.260 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.125 local terms energy: -105.830466 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -32.224 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: 218 Temperature: 0.950000 Total energy: -341.264150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.264150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.264150 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.273 local terms energy: -98.731286 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -334.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013206 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.012 local terms energy: -100.121473 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -29.649 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: 218 Temperature: 1.050000 Total energy: -327.817295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.817295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.817295 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.119 local terms energy: -93.869587 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -25.205 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -327.668787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.668787 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.226 local terms energy: -101.787656 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -324.701467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.701467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.701467 (E_RNA) where: Base-Base interactions energy: -226.368 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.007 local terms energy: -98.325679 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -311.549324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.549324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.549324 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.634 local terms energy: -85.449794 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -252.798940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.798940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.798940 (E_RNA) where: Base-Base interactions energy: -169.673 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.413 local terms energy: -82.713201 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -19.061 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -94.338393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.338393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.338393 (E_RNA) where: Base-Base interactions energy: -26.350 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.100 local terms energy: -67.888472 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -12.674 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.846103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.846103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.846103 (E_RNA) where: Base-Base interactions energy: -30.183 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.110 local terms energy: -77.553019 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -354.207366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.207366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.207366 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.075 local terms energy: -107.946586 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -32.114 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -342.077065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.077065 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.182 local terms energy: -97.146767 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -337.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016951 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.232 local terms energy: -98.896227 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -333.642168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.642168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.642168 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.451 local terms energy: -103.570623 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -328.210234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210234 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.082 local terms energy: -87.225840 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -26.630 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -319.307384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.307384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.307384 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -93.171 Base-Backbone interact. energy: -1.204 local terms energy: -101.480633 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.609 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -313.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833451 (E_RNA) where: Base-Base interactions energy: -219.973 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.204 local terms energy: -93.656007 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -246.139066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.139066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.139066 (E_RNA) where: Base-Base interactions energy: -163.558 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.176 local terms energy: -82.404802 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -111.947256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.947256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.947256 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.163 local terms energy: -68.142163 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -102.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.617334 (E_RNA) where: Base-Base interactions energy: -31.309 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.283 local terms energy: -71.024475 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: 0.930 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -352.575023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575023 (E_RNA) where: Base-Base interactions energy: -250.499 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.063 local terms energy: -102.012588 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -30.658 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -344.386569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.386569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386569 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -97.116 Base-Backbone interact. energy: -1.588 local terms energy: -108.621665 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -333.897928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.897928 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.662 local terms energy: -101.746199 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -26.764 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -337.126183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126183 (E_RNA) where: Base-Base interactions energy: -244.729 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.091 local terms energy: -92.306748 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -24.978 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: 220 Temperature: 1.100000 Total energy: -327.847661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.847661 (E_RNA) where: Base-Base interactions energy: -231.394 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.294 local terms energy: -96.159562 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -27.607 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -315.304715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.304715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.304715 (E_RNA) where: Base-Base interactions energy: -225.274 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.095 local terms energy: -89.935158 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -315.245710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.245710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245710 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.391 local terms energy: -94.741472 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -254.815814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.815814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.815814 (E_RNA) where: Base-Base interactions energy: -167.432 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.520 local terms energy: -86.863617 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -106.021508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021508 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.796 local terms energy: -62.870789 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -117.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331993 (E_RNA) where: Base-Base interactions energy: -58.744 where: short stacking energy: -35.360 Base-Backbone interact. energy: -0.226 local terms energy: -58.362765 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -348.555390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555390 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.908 local terms energy: -114.346863 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.600 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -343.209545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209545 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.589 local terms energy: -98.715719 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -343.507366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.507366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.507366 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.000 local terms energy: -107.163060 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -30.256 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -332.780451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.780451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.780451 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.019 local terms energy: -99.811893 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.685 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -329.342825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.342825 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.035 local terms energy: -94.283201 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.204 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -316.769151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.769151 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.003 local terms energy: -100.555556 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -28.905 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -319.720155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.720155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.720155 (E_RNA) where: Base-Base interactions energy: -224.149 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.506 local terms energy: -95.064872 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -17.166 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -224.805056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805056 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.299 local terms energy: -78.241896 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -112.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.864095 (E_RNA) where: Base-Base interactions energy: -39.670 where: short stacking energy: -42.270 Base-Backbone interact. energy: -0.065 local terms energy: -73.129020 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -97.571511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.571511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.571511 (E_RNA) where: Base-Base interactions energy: -32.291 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.178 local terms energy: -65.101728 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -342.107906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.107906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.107906 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.635 local terms energy: -97.175313 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -30.835 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -341.451060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.451060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451060 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.002 local terms energy: -104.292090 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.939 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -336.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305935 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.423 local terms energy: -103.069435 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -32.709 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -339.748752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.748752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.748752 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.019 local terms energy: -109.167736 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -327.623320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.623320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.623320 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -105.902 Base-Backbone interact. energy: -0.632 local terms energy: -98.333434 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -324.191507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191507 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -92.747 Base-Backbone interact. energy: 0.521 local terms energy: -85.757401 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -25.650 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -312.428440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.428440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428440 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.036 local terms energy: -85.827819 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -26.738 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -204.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895786 (E_RNA) where: Base-Base interactions energy: -131.790 where: short stacking energy: -68.736 Base-Backbone interact. energy: 0.057 local terms energy: -73.162052 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -16.660 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -119.210360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.210360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.210360 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.134 local terms energy: -72.133497 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -95.569238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.569238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.569238 (E_RNA) where: Base-Base interactions energy: -43.869 where: short stacking energy: -34.743 Base-Backbone interact. energy: -0.207 local terms energy: -51.492509 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -345.101950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101950 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.160 local terms energy: -106.960561 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -32.009 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -339.089502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.089502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089502 (E_RNA) where: Base-Base interactions energy: -240.608 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.047 local terms energy: -98.434750 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -31.222 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -335.240812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.240812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.240812 (E_RNA) where: Base-Base interactions energy: -234.723 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.019 local terms energy: -100.498691 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -349.182186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.182186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.182186 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.169 local terms energy: -99.645365 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -12.232 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -314.135336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135336 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.065 local terms energy: -104.428990 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.695 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -322.084412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.084412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.084412 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.320 local terms energy: -89.552515 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.620 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: 223 Temperature: 1.200000 Total energy: -310.344525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.344525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.344525 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.393 local terms energy: -84.015010 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -199.770741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.770741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.770741 (E_RNA) where: Base-Base interactions energy: -120.771 where: short stacking energy: -64.274 Base-Backbone interact. energy: -0.256 local terms energy: -78.743961 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -102.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604481 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.433 local terms energy: -61.406019 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -101.370911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.370911 (E_RNA) where: Base-Base interactions energy: -39.287 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.828 local terms energy: -61.255712 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -346.559058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.559058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.559058 (E_RNA) where: Base-Base interactions energy: -238.902 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.043 local terms energy: -107.614533 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.374 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -337.982820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.982820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.982820 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -103.360 Base-Backbone interact. energy: 0.048 local terms energy: -105.086271 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -328.245816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.245816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.245816 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.001 local terms energy: -98.003263 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -322.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.347864 (E_RNA) where: Base-Base interactions energy: -227.530 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.001 local terms energy: -94.816659 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -28.874 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: 224 Temperature: 1.100000 Total energy: -328.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560465 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.371 local terms energy: -99.812925 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -317.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.061266 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.149 local terms energy: -103.649877 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -307.974370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.974370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.974370 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.049 local terms energy: -95.536743 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -212.349498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.349498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.349498 (E_RNA) where: Base-Base interactions energy: -125.285 where: short stacking energy: -61.169 Base-Backbone interact. energy: -0.475 local terms energy: -86.589465 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -121.139028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.139028 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -44.152 Base-Backbone interact. energy: -0.096 local terms energy: -69.280233 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -107.533735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.533735 (E_RNA) where: Base-Base interactions energy: -45.585 where: short stacking energy: -29.007 Base-Backbone interact. energy: -0.509 local terms energy: -61.439169 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -350.763906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.763906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.763906 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.027 local terms energy: -109.658252 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -344.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355634 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.006 local terms energy: -101.786847 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.168 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -336.769805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.769805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769805 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.334 local terms energy: -102.525601 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -333.409352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.409352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.409352 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.008 local terms energy: -96.028277 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -17.989 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -318.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362803 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -94.316 Base-Backbone interact. energy: 0.827 local terms energy: -97.492612 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -319.012264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012264 (E_RNA) where: Base-Base interactions energy: -223.732 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.049 local terms energy: -95.231223 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -300.191861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.191861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.191861 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.047 local terms energy: -89.914413 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -18.301 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -220.329055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.329055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.329055 (E_RNA) where: Base-Base interactions energy: -143.163 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.169 local terms energy: -76.996496 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -96.724211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.724211 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.250 local terms energy: -65.737190 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -107.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.789818 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.015 local terms energy: -63.011290 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -7.957 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -340.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.706856 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.069 local terms energy: -98.073313 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -26.479 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -347.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.745714 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -99.342 Base-Backbone interact. energy: -1.949 local terms energy: -108.865749 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -31.626 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -338.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858186 (E_RNA) where: Base-Base interactions energy: -231.731 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.009 local terms energy: -107.117870 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -335.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237381 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.174 local terms energy: -91.541523 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -321.470602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470602 (E_RNA) where: Base-Base interactions energy: -231.463 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.637 local terms energy: -89.369673 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.427 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -316.572563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.572563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.572563 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.017 local terms energy: -98.458173 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -28.114 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -321.203691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.203691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.203691 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -103.359 Base-Backbone interact. energy: 0.822 local terms energy: -95.209751 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -30.821 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -211.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.349407 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.466 local terms energy: -66.629413 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -8.740 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -114.207092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.207092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.207092 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -54.374 Base-Backbone interact. energy: 1.785 local terms energy: -57.390825 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -99.750969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.750969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.750969 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.121 local terms energy: -65.828578 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -5.809 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -349.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.702605 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.481 local terms energy: -105.958014 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -345.083006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083006 (E_RNA) where: Base-Base interactions energy: -239.230 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.280 local terms energy: -105.572850 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -10.270 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -344.541449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541449 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.125 local terms energy: -95.326824 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -9.818 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -324.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.886849 (E_RNA) where: Base-Base interactions energy: -238.613 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.128 local terms energy: -86.146224 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -22.479 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -322.613628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.613628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.613628 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.421 local terms energy: -90.957423 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -328.413356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.413356 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -94.105 Base-Backbone interact. energy: 1.220 local terms energy: -97.290316 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -314.644522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.644522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.644522 (E_RNA) where: Base-Base interactions energy: -217.008 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.788 local terms energy: -96.848597 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.268 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -236.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.410665 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -67.873 Base-Backbone interact. energy: -1.249 local terms energy: -76.344804 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -112.416607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.416607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.416607 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.185 local terms energy: -71.415166 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -97.643653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.643653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.643653 (E_RNA) where: Base-Base interactions energy: -30.369 where: short stacking energy: -23.862 Base-Backbone interact. energy: -0.116 local terms energy: -67.158596 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -352.002127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.002127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.002127 (E_RNA) where: Base-Base interactions energy: -243.709 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.182 local terms energy: -108.110732 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.352 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -345.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.849782 (E_RNA) where: Base-Base interactions energy: -246.120 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.605 local terms energy: -99.124934 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -341.943683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.943683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.943683 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.035 local terms energy: -98.690455 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -340.429259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429259 (E_RNA) where: Base-Base interactions energy: -233.599 where: short stacking energy: -102.808 Base-Backbone interact. energy: -0.000 local terms energy: -106.830225 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.643 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -332.409104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.409104 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.039 local terms energy: -99.479635 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.450 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -315.334000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.334000 (E_RNA) where: Base-Base interactions energy: -227.540 where: short stacking energy: -89.457 Base-Backbone interact. energy: -1.164 local terms energy: -86.630399 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.749 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -307.296919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.296919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.296919 (E_RNA) where: Base-Base interactions energy: -210.928 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.100 local terms energy: -96.269248 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -252.364591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.364591 (E_RNA) where: Base-Base interactions energy: -169.744 where: short stacking energy: -76.212 Base-Backbone interact. energy: -1.658 local terms energy: -80.962601 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -118.526993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.526993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.526993 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.156 local terms energy: -72.003769 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -91.055353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.055353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.055353 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.207 local terms energy: -58.907793 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -351.634007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.634007 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.001 local terms energy: -106.586648 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -338.478864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.478864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.478864 (E_RNA) where: Base-Base interactions energy: -239.460 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.053 local terms energy: -98.965279 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.507 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -336.613564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613564 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.430 local terms energy: -106.966168 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -29.756 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -328.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477634 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.412 local terms energy: -92.064933 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -331.893856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.893856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.893856 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.035 local terms energy: -103.198532 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -303.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.259954 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -96.253 Base-Backbone interact. energy: 0.033 local terms energy: -89.773388 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -317.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.757117 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.158 local terms energy: -80.865215 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -22.569 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -234.122189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.122189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.122189 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.520 local terms energy: -87.373041 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -106.099005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099005 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.563 local terms energy: -59.967752 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -95.396730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.396730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396730 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -22.828 Base-Backbone interact. energy: -0.097 local terms energy: -66.712111 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -345.060831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.060831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.060831 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.002 local terms energy: -103.071676 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -344.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974090 (E_RNA) where: Base-Base interactions energy: -246.337 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.424 local terms energy: -98.213417 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -9.316 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -334.455767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.455767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.455767 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.316 local terms energy: -93.200262 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -341.634103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.634103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634103 (E_RNA) where: Base-Base interactions energy: -235.523 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.017 local terms energy: -106.093848 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -331.517970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517970 (E_RNA) where: Base-Base interactions energy: -233.931 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.002 local terms energy: -97.584853 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -308.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.222562 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.301 local terms energy: -95.687082 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.245 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: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -322.643235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.643235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.643235 (E_RNA) where: Base-Base interactions energy: -234.220 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.102 local terms energy: -88.322097 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.012 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -211.004268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.004268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004268 (E_RNA) where: Base-Base interactions energy: -131.554 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.187 local terms energy: -79.263437 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -115.172698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.172698 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -38.673 Base-Backbone interact. energy: -0.510 local terms energy: -63.788925 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -1.184 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -110.130533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.130533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.130533 (E_RNA) where: Base-Base interactions energy: -44.782 where: short stacking energy: -35.938 Base-Backbone interact. energy: 0.640 local terms energy: -65.988878 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -347.990307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990307 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.631 local terms energy: -108.008405 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -346.462961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.462961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462961 (E_RNA) where: Base-Base interactions energy: -236.960 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.233 local terms energy: -109.270045 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -339.179210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179210 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.533 local terms energy: -95.282784 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -330.344360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.344360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344360 (E_RNA) where: Base-Base interactions energy: -235.952 where: short stacking energy: -105.392 Base-Backbone interact. energy: 0.063 local terms energy: -94.455879 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -330.478768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.478768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.478768 (E_RNA) where: Base-Base interactions energy: -234.918 where: short stacking energy: -99.471 Base-Backbone interact. energy: -1.194 local terms energy: -94.367107 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -325.160714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.160714 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.140 local terms energy: -92.428413 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -302.609846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.609846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.609846 (E_RNA) where: Base-Base interactions energy: -216.111 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.768 local terms energy: -85.730388 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.547 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -127.156639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.156639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.156639 (E_RNA) where: Base-Base interactions energy: -59.784 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.201 local terms energy: -67.171350 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -187.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.315751 (E_RNA) where: Base-Base interactions energy: -122.425 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.032 local terms energy: -64.858653 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -103.717103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.717103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.717103 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -22.628 Base-Backbone interact. energy: -0.337 local terms energy: -60.565438 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -350.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.593660 (E_RNA) where: Base-Base interactions energy: -245.049 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.507 local terms energy: -105.037958 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -340.131424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.131424 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.002 local terms energy: -106.178246 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -328.953343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.953343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953343 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.048 local terms energy: -95.198029 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -21.238 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -329.393347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.393347 (E_RNA) where: Base-Base interactions energy: -239.879 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.773 local terms energy: -88.740848 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -29.299 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: 232 Temperature: 1.100000 Total energy: -320.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267602 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.003 local terms energy: -103.909709 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -313.761676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.761676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.761676 (E_RNA) where: Base-Base interactions energy: -222.054 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.215 local terms energy: -91.492050 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -30.623 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -313.708550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.708550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.708550 (E_RNA) where: Base-Base interactions energy: -227.523 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.092 local terms energy: -86.093223 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -9.236 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -115.395831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395831 (E_RNA) where: Base-Base interactions energy: -54.485 where: short stacking energy: -43.010 Base-Backbone interact. energy: -0.194 local terms energy: -60.716502 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -187.718464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.718464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.718464 (E_RNA) where: Base-Base interactions energy: -119.460 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.040 local terms energy: -68.218114 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -11.059 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.000184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000184 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -22.149 Base-Backbone interact. energy: -0.337 local terms energy: -69.107689 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -346.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.140628 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.843 local terms energy: -106.978705 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -340.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766689 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.954 local terms energy: -102.164569 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -332.659018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.659018 (E_RNA) where: Base-Base interactions energy: -241.635 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.108 local terms energy: -90.916256 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -320.538530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.538530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.538530 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.860 local terms energy: -98.442096 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -319.918469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.918469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.918469 (E_RNA) where: Base-Base interactions energy: -225.638 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.005 local terms energy: -94.274985 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -319.207397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.207397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.207397 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.379 local terms energy: -94.634474 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -9.137 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -318.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.453953 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.100 local terms energy: -88.225366 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -195.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319286 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -53.980 Base-Backbone interact. energy: -0.299 local terms energy: -71.367487 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -99.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.715073 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.306 local terms energy: -65.171791 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -122.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979351 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.240 local terms energy: -58.662811 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -341.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769913 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.866 local terms energy: -109.817159 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -352.376928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.376928 (E_RNA) where: Base-Base interactions energy: -246.125 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.001 local terms energy: -106.251178 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -30.649 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -331.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.367920 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.487 local terms energy: -93.698598 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -327.567891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.567891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.567891 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.306 local terms energy: -88.418296 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -321.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.329136 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.009 local terms energy: -97.093290 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -312.467673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.467673 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -84.805 Base-Backbone interact. energy: 0.212 local terms energy: -92.517432 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -325.788612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.788612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788612 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -106.019 Base-Backbone interact. energy: 0.058 local terms energy: -91.383451 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.628 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -221.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.638805 (E_RNA) where: Base-Base interactions energy: -143.945 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.130 local terms energy: -77.563984 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -160.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.267190 (E_RNA) where: Base-Base interactions energy: -81.169 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.289 local terms energy: -78.808874 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -88.336928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.336928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.336928 (E_RNA) where: Base-Base interactions energy: -24.184 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.567 local terms energy: -63.586446 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -346.387913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.387913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387913 (E_RNA) where: Base-Base interactions energy: -238.231 where: short stacking energy: -102.474 Base-Backbone interact. energy: -0.788 local terms energy: -107.368744 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.492 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -340.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464733 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -105.094 Base-Backbone interact. energy: -1.618 local terms energy: -101.031076 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -333.420546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420546 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -98.275 Base-Backbone interact. energy: -1.139 local terms energy: -91.171141 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.880 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -329.011018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.011018 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -102.257 Base-Backbone interact. energy: -0.003 local terms energy: -102.993492 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -324.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955821 (E_RNA) where: Base-Base interactions energy: -225.227 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.040 local terms energy: -99.688474 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -319.601207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.601207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.601207 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.007 local terms energy: -94.693214 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -30.481 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -330.413348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.413348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.413348 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.194 local terms energy: -101.503368 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.675 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -211.465365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.465365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.465365 (E_RNA) where: Base-Base interactions energy: -133.344 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.181 local terms energy: -77.939989 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -168.488872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.488872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488872 (E_RNA) where: Base-Base interactions energy: -94.325 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.388 local terms energy: -73.775488 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -107.859389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859389 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.131 local terms energy: -61.774734 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -0.447 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -349.820945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820945 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.595 local terms energy: -108.018373 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -342.203730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.203730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203730 (E_RNA) where: Base-Base interactions energy: -237.633 where: short stacking energy: -103.770 Base-Backbone interact. energy: -0.512 local terms energy: -104.058695 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -30.949 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -337.840741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.840741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.840741 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.409 local terms energy: -103.964529 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -28.456 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -318.568740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.568740 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.310 local terms energy: -91.843400 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -332.913705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.913705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.913705 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.001 local terms energy: -97.481981 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.362 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -314.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.137591 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -93.874 Base-Backbone interact. energy: 1.178 local terms energy: -81.387448 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.575 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -315.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.238785 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.857 local terms energy: -96.403982 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -25.429 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -210.927812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.927812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.927812 (E_RNA) where: Base-Base interactions energy: -139.127 where: short stacking energy: -61.302 Base-Backbone interact. energy: -0.190 local terms energy: -71.611475 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -94.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.895401 (E_RNA) where: Base-Base interactions energy: -37.579 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.106 local terms energy: -57.209791 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -96.859447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.859447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.859447 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -45.091 Base-Backbone interact. energy: 0.255 local terms energy: -45.694881 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -347.263453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.263453 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.255 local terms energy: -94.958370 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -343.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371022 (E_RNA) where: Base-Base interactions energy: -238.436 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.491 local terms energy: -104.443524 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -28.072 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: 237 Temperature: 1.000000 Total energy: -339.271450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.271450 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.799 local terms energy: -100.394923 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.625 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -330.255431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.255431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.255431 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -101.331 Base-Backbone interact. energy: -0.408 local terms energy: -95.913707 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -319.639530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.639530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639530 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.008 local terms energy: -98.010221 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.654 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -322.942914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.942914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.942914 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -80.905 Base-Backbone interact. energy: -1.003 local terms energy: -77.876985 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -313.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.635835 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -88.521 Base-Backbone interact. energy: 1.932 local terms energy: -86.107065 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -172.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.562431 (E_RNA) where: Base-Base interactions energy: -94.214 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.192 local terms energy: -78.156894 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -96.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.644129 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -42.829 Base-Backbone interact. energy: 0.317 local terms energy: -52.231617 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -104.602881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602881 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -27.290 Base-Backbone interact. energy: -0.061 local terms energy: -65.125434 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -7.066 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -353.261726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261726 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.001 local terms energy: -110.747456 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -32.216 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -343.301017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.301017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301017 (E_RNA) where: Base-Base interactions energy: -240.947 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.004 local terms energy: -102.349568 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.496 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: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -342.311944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.311944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.311944 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.025 local terms energy: -100.733349 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.478 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -328.904143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.904143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.904143 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -95.424 Base-Backbone interact. energy: -1.058 local terms energy: -104.295343 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -12.840 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -325.163905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.163905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.163905 (E_RNA) where: Base-Base interactions energy: -230.196 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.255 local terms energy: -94.713512 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -22.793 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -302.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.119921 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.163 local terms energy: -87.351028 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.649 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -304.839488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.839488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.839488 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -84.769 Base-Backbone interact. energy: -1.194 local terms energy: -86.770448 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -200.427397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427397 (E_RNA) where: Base-Base interactions energy: -125.854 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.272 local terms energy: -74.301991 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -97.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.590399 (E_RNA) where: Base-Base interactions energy: -48.180 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.101 local terms energy: -49.309791 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -97.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.783504 (E_RNA) where: Base-Base interactions energy: -31.312 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.128 local terms energy: -66.342955 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -8.593 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -356.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.858775 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -106.183 Base-Backbone interact. energy: -0.003 local terms energy: -109.915229 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -344.570529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570529 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -109.334 Base-Backbone interact. energy: -1.056 local terms energy: -106.088890 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.053 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -339.008387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.008387 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.002 local terms energy: -98.406460 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.011 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -334.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.203780 (E_RNA) where: Base-Base interactions energy: -240.227 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.057 local terms energy: -93.919722 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -320.368187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.368187 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.106 local terms energy: -88.934132 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -315.555696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.555696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.555696 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.010 local terms energy: -90.682680 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -16.909 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -325.055496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.055496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.055496 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.201 local terms energy: -92.159078 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.563 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -204.028613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.028613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028613 (E_RNA) where: Base-Base interactions energy: -128.432 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.163 local terms energy: -75.433395 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -16.453 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -125.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.326044 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -54.494 Base-Backbone interact. energy: -0.109 local terms energy: -70.723599 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -101.913849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.913849 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.117 local terms energy: -71.317798 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -350.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.158133 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.072 local terms energy: -111.008298 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -340.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925870 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.196 local terms energy: -103.707558 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -28.958 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -335.201242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.201242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.201242 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.131 local terms energy: -97.842811 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -338.025742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.025742 (E_RNA) where: Base-Base interactions energy: -226.097 where: short stacking energy: -97.844 Base-Backbone interact. energy: -2.735 local terms energy: -109.194068 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.634 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -320.267131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267131 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -101.330 Base-Backbone interact. energy: 0.788 local terms energy: -91.149845 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.545 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -307.801706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801706 (E_RNA) where: Base-Base interactions energy: -218.736 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.076 local terms energy: -88.989806 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -318.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121677 (E_RNA) where: Base-Base interactions energy: -227.308 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.053 local terms energy: -90.761252 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -15.106 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -209.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.535856 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.014 local terms energy: -67.953119 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -14.441 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: 240 Temperature: 1.300000 Total energy: -105.944835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944835 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -46.634 Base-Backbone interact. energy: 0.517 local terms energy: -59.827627 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -100.692780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.692780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.692780 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -26.215 Base-Backbone interact. energy: 1.315 local terms energy: -60.186217 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -349.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964727 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.003 local terms energy: -105.865398 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -31.183 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -345.543284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.543284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.543284 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.363 local terms energy: -100.851780 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -341.433943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.433943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.433943 (E_RNA) where: Base-Base interactions energy: -234.943 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.158 local terms energy: -106.332997 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -324.075153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.075153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.075153 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.048 local terms energy: -94.420388 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -319.162015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162015 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.268 local terms energy: -99.591555 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -25.740 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -325.569593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.569593 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.169 local terms energy: -95.194667 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -32.033 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -309.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.225393 (E_RNA) where: Base-Base interactions energy: -228.283 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.324 local terms energy: -80.618196 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -211.384673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.384673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.384673 (E_RNA) where: Base-Base interactions energy: -133.507 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.189 local terms energy: -77.688634 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -104.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.083584 (E_RNA) where: Base-Base interactions energy: -37.056 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.282 local terms energy: -66.745550 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -124.800480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.800480 (E_RNA) where: Base-Base interactions energy: -62.277 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.042 local terms energy: -62.481625 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -343.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475790 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.079 local terms energy: -107.722653 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -345.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.469644 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -103.804 Base-Backbone interact. energy: 0.381 local terms energy: -101.279126 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.771 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -347.305145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.305145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305145 (E_RNA) where: Base-Base interactions energy: -246.756 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.007 local terms energy: -100.541636 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -328.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976977 (E_RNA) where: Base-Base interactions energy: -235.839 where: short stacking energy: -107.256 Base-Backbone interact. energy: 1.129 local terms energy: -94.266721 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -322.454857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.454857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.454857 (E_RNA) where: Base-Base interactions energy: -226.102 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.983 local terms energy: -95.370158 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -324.375438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.375438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.375438 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.008 local terms energy: -98.730307 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -319.482156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.482156 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -97.523 Base-Backbone interact. energy: -1.657 local terms energy: -94.118316 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -16.455 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -227.700373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700373 (E_RNA) where: Base-Base interactions energy: -156.141 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.152 local terms energy: -71.407851 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -110.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.844643 (E_RNA) where: Base-Base interactions energy: -40.739 where: short stacking energy: -40.739 Base-Backbone interact. energy: 0.382 local terms energy: -70.488107 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -99.338261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.338261 (E_RNA) where: Base-Base interactions energy: -35.341 where: short stacking energy: -35.341 Base-Backbone interact. energy: -0.090 local terms energy: -63.907292 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -346.582345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582345 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.147 local terms energy: -95.678106 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -343.149945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.149945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.149945 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.165 local terms energy: -101.796110 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -29.802 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -336.501201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.501201 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -102.149 Base-Backbone interact. energy: -1.798 local terms energy: -101.139520 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -331.218494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218494 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -99.172 Base-Backbone interact. energy: -0.027 local terms energy: -99.776402 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -28.037 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: 243 Temperature: 1.100000 Total energy: -326.183641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183641 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.080 local terms energy: -102.200704 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -31.060 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: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -312.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312378 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.016 local terms energy: -86.339353 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -25.860 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -307.614220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.614220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.614220 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -88.607 Base-Backbone interact. energy: 0.826 local terms energy: -83.572220 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -21.871 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -257.540055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.540055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.540055 (E_RNA) where: Base-Base interactions energy: -170.280 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.614 local terms energy: -86.646696 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -166.969550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.969550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.969550 (E_RNA) where: Base-Base interactions energy: -105.545 where: short stacking energy: -45.201 Base-Backbone interact. energy: -1.137 local terms energy: -60.287553 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -112.819609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819609 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.351 local terms energy: -65.604954 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -353.294402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.294402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.294402 (E_RNA) where: Base-Base interactions energy: -245.839 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.658 local terms energy: -106.797174 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -25.887 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -342.333041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.333041 (E_RNA) where: Base-Base interactions energy: -237.394 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.095 local terms energy: -104.843777 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.413 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: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -341.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.117354 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.029 local terms energy: -107.061388 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.436 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -326.666465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666465 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.001 local terms energy: -96.445731 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -329.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.594372 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.237 local terms energy: -101.976574 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -321.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.867561 (E_RNA) where: Base-Base interactions energy: -230.560 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.027 local terms energy: -91.334888 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -28.736 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -310.443691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.443691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.443691 (E_RNA) where: Base-Base interactions energy: -217.618 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.800 local terms energy: -92.025424 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -286.652352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.652352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.652352 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.263 local terms energy: -81.604214 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -164.934138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.934138 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.105 local terms energy: -71.207436 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -6.536 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -112.177045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.177045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.177045 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -27.990 Base-Backbone interact. energy: 0.003 local terms energy: -54.210844 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: 7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -343.948169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.948169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.948169 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.756 local terms energy: -98.464712 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -348.875025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.875025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.875025 (E_RNA) where: Base-Base interactions energy: -246.766 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.056 local terms energy: -102.052783 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -337.995279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.995279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.995279 (E_RNA) where: Base-Base interactions energy: -236.064 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.006 local terms energy: -101.925104 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -30.300 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -335.205867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.205867 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.007 local terms energy: -103.221393 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -319.237695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.237695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.237695 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.194 local terms energy: -99.377397 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -311.785307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785307 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.092 local terms energy: -88.599945 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -26.756 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -325.291620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.291620 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.001 local terms energy: -90.704097 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -294.944618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.944618 (E_RNA) where: Base-Base interactions energy: -215.854 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.185 local terms energy: -78.905298 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -19.459 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -176.100278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.100278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.100278 (E_RNA) where: Base-Base interactions energy: -106.526 where: short stacking energy: -54.494 Base-Backbone interact. energy: -0.308 local terms energy: -69.266466 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -9.479 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -104.251224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.251224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.251224 (E_RNA) where: Base-Base interactions energy: -37.072 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.124 local terms energy: -67.055137 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -342.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.529017 (E_RNA) where: Base-Base interactions energy: -248.882 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.203 local terms energy: -93.444080 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -345.892023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892023 (E_RNA) where: Base-Base interactions energy: -245.741 where: short stacking energy: -99.959 Base-Backbone interact. energy: 0.655 local terms energy: -100.805099 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -340.456858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.456858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456858 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.058 local terms energy: -105.915891 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.615 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -330.944298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.944298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.944298 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.013 local terms energy: -95.469895 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -325.473078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473078 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.125 local terms energy: -95.557359 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -11.244 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -328.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.641974 (E_RNA) where: Base-Base interactions energy: -234.947 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.435 local terms energy: -93.260337 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -313.186095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.186095 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -89.781 Base-Backbone interact. energy: -1.322 local terms energy: -87.192290 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -25.597 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: 246 Temperature: 1.250000 Total energy: -311.244010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.244010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.244010 (E_RNA) where: Base-Base interactions energy: -223.869 where: short stacking energy: -93.827 Base-Backbone interact. energy: 0.181 local terms energy: -87.556861 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -29.373 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -177.453654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.453654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.453654 (E_RNA) where: Base-Base interactions energy: -105.834 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.209 local terms energy: -71.410949 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -106.579828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.579828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.579828 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.056 local terms energy: -67.396213 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -342.809041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809041 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -95.060 Base-Backbone interact. energy: -2.907 local terms energy: -96.007015 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -20.750 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -338.095437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.095437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.095437 (E_RNA) where: Base-Base interactions energy: -233.117 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.055 local terms energy: -104.923541 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -341.092767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.092767 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.042 local terms energy: -102.784740 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -348.225632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.225632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.225632 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -104.284 Base-Backbone interact. energy: 0.688 local terms energy: -108.260390 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.628 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -329.065552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.065552 (E_RNA) where: Base-Base interactions energy: -226.414 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.162 local terms energy: -102.489583 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -323.541517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.541517 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.009 local terms energy: -86.932135 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -321.967792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.967792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.967792 (E_RNA) where: Base-Base interactions energy: -218.940 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.047 local terms energy: -102.980528 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -316.294432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.294432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.294432 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.180 local terms energy: -88.884365 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -184.594765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.594765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.594765 (E_RNA) where: Base-Base interactions energy: -112.761 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.524 local terms energy: -71.309752 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -97.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.557665 (E_RNA) where: Base-Base interactions energy: -45.204 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.606 local terms energy: -51.747906 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -343.547807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.547807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.547807 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.006 local terms energy: -101.107099 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -342.379183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.379183 (E_RNA) where: Base-Base interactions energy: -233.882 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.016 local terms energy: -108.481772 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -334.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.242801 (E_RNA) where: Base-Base interactions energy: -233.335 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.003 local terms energy: -100.904350 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -337.186400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.186400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.186400 (E_RNA) where: Base-Base interactions energy: -233.813 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.041 local terms energy: -103.332285 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -331.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323277 (E_RNA) where: Base-Base interactions energy: -233.106 where: short stacking energy: -101.349 Base-Backbone interact. energy: 1.499 local terms energy: -99.715504 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -28.591 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -321.732246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.732246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732246 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -101.474 Base-Backbone interact. energy: 1.094 local terms energy: -99.374713 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.312 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -314.909433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.909433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.909433 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.511 local terms energy: -93.636755 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -306.975105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.975105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.975105 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.083 local terms energy: -93.050161 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -185.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.492445 (E_RNA) where: Base-Base interactions energy: -111.621 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.400 local terms energy: -73.471309 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -105.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.083580 (E_RNA) where: Base-Base interactions energy: -36.607 where: short stacking energy: -36.607 Base-Backbone interact. energy: -0.078 local terms energy: -68.399333 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -356.164584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.164584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164584 (E_RNA) where: Base-Base interactions energy: -245.469 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.821 local terms energy: -109.874357 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -342.435721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.435721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435721 (E_RNA) where: Base-Base interactions energy: -248.675 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.105 local terms energy: -93.656176 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -336.892350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.892350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.892350 (E_RNA) where: Base-Base interactions energy: -232.038 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.002 local terms energy: -104.851782 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -13.685 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -330.527558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.527558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.527558 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.850 local terms energy: -93.257633 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -28.409 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -330.361618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361618 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.632 local terms energy: -96.183422 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -29.274 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: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -320.991545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.991545 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -87.794 Base-Backbone interact. energy: -0.094 local terms energy: -90.917865 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -310.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.333479 (E_RNA) where: Base-Base interactions energy: -220.439 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.012 local terms energy: -89.882798 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -308.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.432035 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.305 local terms energy: -85.362411 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.515 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -182.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.205697 (E_RNA) where: Base-Base interactions energy: -109.082 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.459 local terms energy: -72.664470 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -86.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.729173 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -31.864 Base-Backbone interact. energy: 1.015 local terms energy: -55.144101 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -7.785 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -347.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.605068 (E_RNA) where: Base-Base interactions energy: -244.261 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.082 local terms energy: -103.262794 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -24.944 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -353.257202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.257202 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -114.655 Base-Backbone interact. energy: 0.204 local terms energy: -106.945262 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -339.295774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.295774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.295774 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.001 local terms energy: -108.048082 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.595 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -330.766128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.766128 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.004 local terms energy: -99.098154 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -338.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.280898 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -97.405 Base-Backbone interact. energy: -1.162 local terms energy: -108.034023 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.276 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -320.193061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.193061 (E_RNA) where: Base-Base interactions energy: -221.350 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.020 local terms energy: -98.822840 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -311.632005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632005 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.221 local terms energy: -84.924248 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -310.013852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.013852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.013852 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -98.309 Base-Backbone interact. energy: -0.083 local terms energy: -100.157278 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -28.475 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -179.939939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.939939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.939939 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.233 local terms energy: -76.502366 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -116.054631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054631 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.350 local terms energy: -59.260939 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -351.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038872 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.114 local terms energy: -99.602478 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -23.974 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -343.690483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.690483 (E_RNA) where: Base-Base interactions energy: -240.225 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.013 local terms energy: -103.452087 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -344.759777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759777 (E_RNA) where: Base-Base interactions energy: -238.321 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.040 local terms energy: -106.398806 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -32.764 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -325.133883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.133883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133883 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.001 local terms energy: -97.006643 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -27.922 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -339.035101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.035101 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -95.418 Base-Backbone interact. energy: -1.648 local terms energy: -103.721223 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -313.609395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.609395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609395 (E_RNA) where: Base-Base interactions energy: -229.567 where: short stacking energy: -88.425 Base-Backbone interact. energy: 0.055 local terms energy: -84.097464 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -305.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128822 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -77.175 Base-Backbone interact. energy: -1.147 local terms energy: -93.551473 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -312.720681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720681 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.004 local terms energy: -92.310545 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -30.506 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -166.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318540 (E_RNA) where: Base-Base interactions energy: -99.840 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.142 local terms energy: -66.336661 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -154.773661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.773661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.773661 (E_RNA) where: Base-Base interactions energy: -94.056 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.328 local terms energy: -60.389622 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -339.572943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.572943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.572943 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.135 local terms energy: -97.692791 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -336.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.368605 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.005 local terms energy: -99.125527 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -334.223293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223293 (E_RNA) where: Base-Base interactions energy: -227.761 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.001 local terms energy: -106.460692 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -31.943 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -332.065745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.065745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.065745 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.159 local terms energy: -99.308754 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -328.247183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.247183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.247183 (E_RNA) where: Base-Base interactions energy: -237.835 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.086 local terms energy: -90.326139 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -323.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.620966 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.120 local terms energy: -98.969936 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -319.033037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.033037 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.020 local terms energy: -93.420257 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -302.862518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.862518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.862518 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -95.045 Base-Backbone interact. energy: 1.636 local terms energy: -89.542141 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -25.146 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: 252 Temperature: 1.300000 Total energy: -198.358128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.358128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.358128 (E_RNA) where: Base-Base interactions energy: -127.177 where: short stacking energy: -58.876 Base-Backbone interact. energy: -0.148 local terms energy: -71.033213 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -169.404671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.404671 (E_RNA) where: Base-Base interactions energy: -109.671 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.403 local terms energy: -59.330175 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -351.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323630 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.309 local terms energy: -100.698197 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -339.239818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.239818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.239818 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.322 local terms energy: -100.434206 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.333 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -331.756805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756805 (E_RNA) where: Base-Base interactions energy: -228.564 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.618 local terms energy: -102.574450 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -332.843722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843722 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.031 local terms energy: -94.216273 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -324.629049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.629049 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.070 local terms energy: -96.244841 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -321.341836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.341836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.341836 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -101.951 Base-Backbone interact. energy: 1.581 local terms energy: -98.059139 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -27.770 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -315.972876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.972876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.972876 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.707 local terms energy: -88.979428 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -301.626593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.626593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626593 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.034 local terms energy: -87.052190 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -25.993 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -213.673033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.673033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.673033 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.090 local terms energy: -78.509902 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -163.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.581287 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.118 local terms energy: -69.316265 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -339.015102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.015102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.015102 (E_RNA) where: Base-Base interactions energy: -238.524 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.172 local terms energy: -100.319217 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -30.489 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -337.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.357160 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.195 local terms energy: -98.458404 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -336.214684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.214684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.214684 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.764 local terms energy: -98.693330 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -331.876815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.876815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.876815 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.635 local terms energy: -90.117860 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -322.166934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166934 (E_RNA) where: Base-Base interactions energy: -225.807 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.510 local terms energy: -95.849632 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -318.755532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.755532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.755532 (E_RNA) where: Base-Base interactions energy: -241.083 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.890 local terms energy: -76.781949 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -309.112836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.112836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.112836 (E_RNA) where: Base-Base interactions energy: -213.694 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.561 local terms energy: -94.858450 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.006 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -302.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.051006 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.006 local terms energy: -94.258646 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -29.437 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -181.631837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.631837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.631837 (E_RNA) where: Base-Base interactions energy: -108.128 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.163 local terms energy: -73.340660 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -199.154009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.154009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.154009 (E_RNA) where: Base-Base interactions energy: -125.197 where: short stacking energy: -62.222 Base-Backbone interact. energy: -1.165 local terms energy: -72.792878 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -339.766877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.766877 (E_RNA) where: Base-Base interactions energy: -229.754 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.261 local terms energy: -109.752113 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -338.301332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301332 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.015 local terms energy: -99.363696 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -342.921757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921757 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.324 local terms energy: -104.263756 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -318.640336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.640336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.640336 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -92.239 Base-Backbone interact. energy: 2.179 local terms energy: -91.792001 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -329.549446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.549446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.549446 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.008 local terms energy: -97.914140 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -321.946024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.946024 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.006 local terms energy: -91.303291 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -311.165728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.165728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.165728 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -91.496 Base-Backbone interact. energy: 0.060 local terms energy: -85.108290 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -22.557 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -303.441626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.441626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.441626 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -91.650 Base-Backbone interact. energy: -2.157 local terms energy: -92.466564 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -182.027225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.027225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.027225 (E_RNA) where: Base-Base interactions energy: -109.403 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.414 local terms energy: -72.210573 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -181.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.983449 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.163 local terms energy: -74.217170 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -350.303874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.303874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.303874 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.001 local terms energy: -105.902715 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.047 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -345.892586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892586 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -107.386 Base-Backbone interact. energy: 1.043 local terms energy: -108.226218 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -32.091 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -332.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.383641 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.129 local terms energy: -97.718021 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -316.667565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.667565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.667565 (E_RNA) where: Base-Base interactions energy: -232.880 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.091 local terms energy: -83.696604 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.469 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -337.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354591 (E_RNA) where: Base-Base interactions energy: -240.304 where: short stacking energy: -104.613 Base-Backbone interact. energy: 0.211 local terms energy: -97.261637 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.904 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -319.260189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260189 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.203 local terms energy: -83.095120 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -319.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.336315 (E_RNA) where: Base-Base interactions energy: -233.527 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.215 local terms energy: -85.594010 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -9.594 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -300.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.931098 (E_RNA) where: Base-Base interactions energy: -221.970 where: short stacking energy: -78.091 Base-Backbone interact. energy: -1.172 local terms energy: -77.788491 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -191.933451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.933451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.933451 (E_RNA) where: Base-Base interactions energy: -116.749 where: short stacking energy: -59.217 Base-Backbone interact. energy: 0.994 local terms energy: -76.178322 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -216.830522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.830522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830522 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.000 local terms energy: -65.935612 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -21.656 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: 257 Temperature: 0.900000 Total energy: -347.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864278 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.879 local terms energy: -94.117436 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -23.790 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -343.255610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255610 (E_RNA) where: Base-Base interactions energy: -244.702 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.063 local terms energy: -98.490741 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.122 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -335.837838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.837838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.837838 (E_RNA) where: Base-Base interactions energy: -229.039 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.051 local terms energy: -106.747650 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.782 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -329.381636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.381636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.381636 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.032 local terms energy: -98.403705 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -319.146894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.146894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.146894 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.727 local terms energy: -93.755422 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -319.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.088426 (E_RNA) where: Base-Base interactions energy: -224.164 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.024 local terms energy: -94.900997 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -315.171252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171252 (E_RNA) where: Base-Base interactions energy: -233.599 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.065 local terms energy: -81.507148 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.339 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -298.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708659 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.288 local terms energy: -89.451054 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -177.858077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.858077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.858077 (E_RNA) where: Base-Base interactions energy: -108.248 where: short stacking energy: -50.251 Base-Backbone interact. energy: 0.855 local terms energy: -70.465432 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -201.447698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.447698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.447698 (E_RNA) where: Base-Base interactions energy: -151.479 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.646 local terms energy: -49.322273 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -5.023 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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -344.481446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.481446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.481446 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -101.422 Base-Backbone interact. energy: -2.034 local terms energy: -102.231266 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -26.212 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -349.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.792779 (E_RNA) where: Base-Base interactions energy: -247.581 where: short stacking energy: -96.282 Base-Backbone interact. energy: -0.079 local terms energy: -102.132688 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -340.827676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827676 (E_RNA) where: Base-Base interactions energy: -237.263 where: short stacking energy: -106.094 Base-Backbone interact. energy: 0.465 local terms energy: -104.029671 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -28.682 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -333.417239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.417239 (E_RNA) where: Base-Base interactions energy: -235.409 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.658 local terms energy: -97.349973 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -325.373254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.373254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.373254 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.578 local terms energy: -95.738899 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -28.785 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: 258 Temperature: 1.150000 Total energy: -313.455732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455732 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.909 local terms energy: -93.774286 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -313.839667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839667 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.204 local terms energy: -90.012419 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -298.140553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.140553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140553 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.055 local terms energy: -82.413617 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -185.601387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.601387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.601387 (E_RNA) where: Base-Base interactions energy: -113.494 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.215 local terms energy: -71.892703 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -170.278929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.278929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.278929 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -41.874 Base-Backbone interact. energy: -0.201 local terms energy: -76.535847 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -350.961396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.961396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.961396 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -97.394 Base-Backbone interact. energy: -1.406 local terms energy: -100.348719 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -349.828274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828274 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.007 local terms energy: -107.505578 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -27.183 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -344.125602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.125602 (E_RNA) where: Base-Base interactions energy: -236.694 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.212 local terms energy: -107.219719 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -339.674904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.674904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.674904 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.001 local terms energy: -101.571366 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -329.101687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.101687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.101687 (E_RNA) where: Base-Base interactions energy: -220.333 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.025 local terms energy: -108.743745 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -15.936 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -317.881265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881265 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.734 local terms energy: -87.707024 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -318.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.198662 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.102 local terms energy: -92.746523 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -20.752 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -313.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.940564 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -99.084 Base-Backbone interact. energy: 0.843 local terms energy: -90.114828 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -203.074660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.074660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.074660 (E_RNA) where: Base-Base interactions energy: -133.010 where: short stacking energy: -56.504 Base-Backbone interact. energy: 5.473 local terms energy: -75.537849 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -167.313381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.313381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.313381 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -39.720 Base-Backbone interact. energy: 0.642 local terms energy: -80.335096 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -344.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.926322 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.015 local terms energy: -107.681158 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -339.694786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.694786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.694786 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.663 local terms energy: -101.474361 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -340.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.310866 (E_RNA) where: Base-Base interactions energy: -232.132 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.001 local terms energy: -108.177502 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -329.481360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.481360 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.043 local terms energy: -96.217336 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -28.507 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -333.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381379 (E_RNA) where: Base-Base interactions energy: -236.958 where: short stacking energy: -97.612 Base-Backbone interact. energy: -2.030 local terms energy: -94.393794 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -30.014 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -315.009482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.009482 (E_RNA) where: Base-Base interactions energy: -224.269 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.044 local terms energy: -90.696914 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -28.101 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -318.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.182429 (E_RNA) where: Base-Base interactions energy: -221.994 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.653 local terms energy: -95.535345 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -303.203796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.203796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.203796 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.070 local terms energy: -80.312087 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.248 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -189.208438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.208438 (E_RNA) where: Base-Base interactions energy: -115.096 where: short stacking energy: -50.999 Base-Backbone interact. energy: -0.272 local terms energy: -73.839738 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -9.372 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -155.027273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.027273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.027273 (E_RNA) where: Base-Base interactions energy: -97.439 where: short stacking energy: -49.687 Base-Backbone interact. energy: 0.915 local terms energy: -58.502559 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -352.392303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.392303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.392303 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.003 local terms energy: -105.721100 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -337.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144244 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -97.730 Base-Backbone interact. energy: 0.005 local terms energy: -94.406658 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -26.086 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: 261 Temperature: 1.000000 Total energy: -334.168409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.168409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.168409 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.156 local terms energy: -96.518857 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -332.520411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.520411 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.009 local terms energy: -102.858447 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -338.826428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.826428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.826428 (E_RNA) where: Base-Base interactions energy: -240.296 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.019 local terms energy: -98.511185 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -321.322613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322613 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.052 local terms energy: -97.525608 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.885 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -304.227631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.227631 (E_RNA) where: Base-Base interactions energy: -212.799 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.326 local terms energy: -91.102438 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -307.201527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201527 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.423 local terms energy: -78.713512 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -200.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740393 (E_RNA) where: Base-Base interactions energy: -123.354 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.108 local terms energy: -77.278816 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -128.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515227 (E_RNA) where: Base-Base interactions energy: -70.735 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.102 local terms energy: -57.678270 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -6.114 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -341.445320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.445320 (E_RNA) where: Base-Base interactions energy: -237.200 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.004 local terms energy: -104.241359 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -340.809132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.809132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.809132 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.049 local terms energy: -98.177041 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -29.918 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -339.803825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.803825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.803825 (E_RNA) where: Base-Base interactions energy: -244.066 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.087 local terms energy: -94.650639 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -328.458765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.458765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.458765 (E_RNA) where: Base-Base interactions energy: -232.012 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.902 local terms energy: -95.544452 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -324.542071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542071 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.455 local terms energy: -96.759250 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -30.139 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: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -317.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470650 (E_RNA) where: Base-Base interactions energy: -227.658 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.422 local terms energy: -89.390779 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -9.360 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -306.297996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.297996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.297996 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.517 local terms energy: -84.673781 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -291.309226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.309226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.309226 (E_RNA) where: Base-Base interactions energy: -208.771 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.200 local terms energy: -82.337858 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -148.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888337 (E_RNA) where: Base-Base interactions energy: -83.879 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.085 local terms energy: -64.924592 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -199.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.807861 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.261 local terms energy: -81.579523 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -339.374976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.374976 (E_RNA) where: Base-Base interactions energy: -235.819 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.042 local terms energy: -103.513436 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -338.927024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.927024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.927024 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -97.994 Base-Backbone interact. energy: -0.042 local terms energy: -101.470077 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -335.159636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.159636 (E_RNA) where: Base-Base interactions energy: -241.305 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.102 local terms energy: -93.752941 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -16.036 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -335.902615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902615 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -93.499 Base-Backbone interact. energy: -0.436 local terms energy: -103.017314 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.399 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -332.092866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.092866 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.425 local terms energy: -105.491665 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.949 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -325.418984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418984 (E_RNA) where: Base-Base interactions energy: -234.602 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.001 local terms energy: -90.815585 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -28.359 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -306.093543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.093543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.093543 (E_RNA) where: Base-Base interactions energy: -210.576 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.002 local terms energy: -95.515417 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -27.204 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -303.524798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524798 (E_RNA) where: Base-Base interactions energy: -218.890 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.280 local terms energy: -84.355589 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -160.241898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.241898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.241898 (E_RNA) where: Base-Base interactions energy: -98.831 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.446 local terms energy: -60.964140 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -228.829652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.829652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.829652 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.327 local terms energy: -75.687440 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -13.171 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -344.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.589410 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.014 local terms energy: -111.254289 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -341.535627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.535627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535627 (E_RNA) where: Base-Base interactions energy: -239.767 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.035 local terms energy: -101.733993 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -343.971565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.971565 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.003 local terms energy: -108.686155 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -30.994 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -328.962912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.962912 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.128 local terms energy: -99.738116 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -336.659216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.659216 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.002 local terms energy: -104.048496 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -30.808 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -322.032593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.032593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.032593 (E_RNA) where: Base-Base interactions energy: -225.205 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.705 local terms energy: -96.122901 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -15.418 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -318.348602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.348602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.348602 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.113 local terms energy: -90.737379 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -309.282302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.282302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.282302 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -91.886 Base-Backbone interact. energy: -0.003 local terms energy: -90.010671 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -262.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.686311 (E_RNA) where: Base-Base interactions energy: -180.998 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.304 local terms energy: -81.383669 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -164.733285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.733285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.733285 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.170 local terms energy: -64.769283 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -341.513835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.513835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.513835 (E_RNA) where: Base-Base interactions energy: -238.381 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.004 local terms energy: -103.128559 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -339.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.850540 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.172 local terms energy: -102.094700 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -347.897433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.897433 (E_RNA) where: Base-Base interactions energy: -239.848 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.530 local terms energy: -107.520123 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -339.481235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.481235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.481235 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.003 local terms energy: -99.463848 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -31.080 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -333.924376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924376 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.415 local terms energy: -98.416878 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -319.259677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259677 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.137 local terms energy: -97.399582 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -322.976507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976507 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.010 local terms energy: -99.906484 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -29.885 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -296.503329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.503329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.503329 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.970 local terms energy: -91.992257 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -235.750468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.750468 (E_RNA) where: Base-Base interactions energy: -157.628 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.361 local terms energy: -77.761983 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -167.191559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.191559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.191559 (E_RNA) where: Base-Base interactions energy: -104.787 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.208 local terms energy: -62.197287 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -345.967414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967414 (E_RNA) where: Base-Base interactions energy: -236.671 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.004 local terms energy: -109.292431 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -338.922909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.922909 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.490 local terms energy: -112.149572 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -337.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.717959 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.148 local terms energy: -103.906729 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -26.167 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -331.894051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894051 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.857 local terms energy: -99.944667 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -12.289 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -321.153894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.153894 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.387 local terms energy: -92.887950 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -26.619 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -330.687409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.687409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687409 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.384 local terms energy: -99.360715 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -319.636988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636988 (E_RNA) where: Base-Base interactions energy: -222.642 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.717 local terms energy: -96.277301 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -21.804 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -319.548851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548851 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.044 local terms energy: -90.396503 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -232.083014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.083014 (E_RNA) where: Base-Base interactions energy: -147.344 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.235 local terms energy: -84.504530 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -170.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.065516 (E_RNA) where: Base-Base interactions energy: -103.683 where: short stacking energy: -55.627 Base-Backbone interact. energy: -0.283 local terms energy: -66.100165 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -341.729428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.729428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729428 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.030 local terms energy: -110.696376 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -27.481 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: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -347.081251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.081251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.081251 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.104 local terms energy: -103.664224 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -345.785988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.785988 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.532 local terms energy: -98.633897 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.506 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -338.260537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260537 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.029 local terms energy: -106.493997 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -16.449 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -320.720581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.720581 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -96.681 Base-Backbone interact. energy: 0.395 local terms energy: -93.706029 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.579 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -319.103189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.103189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.103189 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.791 local terms energy: -93.747997 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -312.636799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.636799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.636799 (E_RNA) where: Base-Base interactions energy: -216.354 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.005 local terms energy: -96.278486 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -8.618 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -296.214772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.214772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.214772 (E_RNA) where: Base-Base interactions energy: -204.917 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.030 local terms energy: -91.267683 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.793 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: 267 Temperature: 1.300000 Total energy: -232.186932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.186932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.186932 (E_RNA) where: Base-Base interactions energy: -156.208 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.160 local terms energy: -75.818958 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -167.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.556627 (E_RNA) where: Base-Base interactions energy: -106.509 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.381 local terms energy: -60.666298 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -344.696897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.696897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.696897 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.102 local terms energy: -106.455997 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -341.093806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.093806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.093806 (E_RNA) where: Base-Base interactions energy: -242.574 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.056 local terms energy: -98.463920 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -335.332952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332952 (E_RNA) where: Base-Base interactions energy: -234.296 where: short stacking energy: -99.877 Base-Backbone interact. energy: -0.001 local terms energy: -101.036193 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -15.399 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -337.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254146 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.937 local terms energy: -101.388851 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -319.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.873599 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.785 local terms energy: -90.998012 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -322.841068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.841068 (E_RNA) where: Base-Base interactions energy: -225.542 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.004 local terms energy: -97.295574 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -30.305 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -295.083364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.083364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.083364 (E_RNA) where: Base-Base interactions energy: -202.459 where: short stacking energy: -88.495 Base-Backbone interact. energy: -1.075 local terms energy: -91.548911 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -300.524670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.524670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.524670 (E_RNA) where: Base-Base interactions energy: -202.108 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.547 local terms energy: -97.869964 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -239.345962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345962 (E_RNA) where: Base-Base interactions energy: -159.329 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.154 local terms energy: -79.863452 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.706376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.706376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.706376 (E_RNA) where: Base-Base interactions energy: -65.220 where: short stacking energy: -23.286 Base-Backbone interact. energy: -0.178 local terms energy: -52.308979 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.307 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -355.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449291 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.262 local terms energy: -102.574548 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -24.695 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: 269 Temperature: 0.950000 Total energy: -341.597078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.597078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.597078 (E_RNA) where: Base-Base interactions energy: -236.287 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.987 local terms energy: -104.323774 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -323.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.245248 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.109 local terms energy: -92.974745 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -336.767598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767598 (E_RNA) where: Base-Base interactions energy: -243.074 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.250 local terms energy: -93.443588 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -319.826312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.826312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826312 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.651 local terms energy: -85.902720 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -330.591293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.591293 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -95.474 Base-Backbone interact. energy: -1.065 local terms energy: -107.323904 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -30.071 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -305.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.663300 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -95.041 Base-Backbone interact. energy: -0.007 local terms energy: -99.776596 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -303.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111313 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.045 local terms energy: -82.525235 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -13.324 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -250.650511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.650511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.650511 (E_RNA) where: Base-Base interactions energy: -180.981 where: short stacking energy: -66.587 Base-Backbone interact. energy: 0.558 local terms energy: -70.227546 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -98.091507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091507 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -34.671 Base-Backbone interact. energy: 4.196 local terms energy: -60.621640 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -4.805 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -351.325959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325959 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.264 local terms energy: -108.036547 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -334.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.086867 (E_RNA) where: Base-Base interactions energy: -239.385 where: short stacking energy: -86.256 Base-Backbone interact. energy: -1.072 local terms energy: -93.630514 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -20.414 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -338.205133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205133 (E_RNA) where: Base-Base interactions energy: -242.258 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.170 local terms energy: -95.776579 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -14.968 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -325.240642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.240642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240642 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.010 local terms energy: -95.687486 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -326.228593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.228593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.228593 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.033 local terms energy: -94.049913 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -27.196 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -317.219709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.219709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.219709 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.037 local terms energy: -92.283860 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -318.871976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.871976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.871976 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -97.339 Base-Backbone interact. energy: -0.257 local terms energy: -91.615830 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -27.552 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: -297.325294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325294 (E_RNA) where: Base-Base interactions energy: -206.696 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.223 local terms energy: -90.406849 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -254.340590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.340590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340590 (E_RNA) where: Base-Base interactions energy: -177.890 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.090 local terms energy: -76.361017 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -20.924 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.393422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.393422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.393422 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -39.273 Base-Backbone interact. energy: 0.442 local terms energy: -66.715209 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -349.175676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175676 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.012 local terms energy: -109.283209 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -337.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426234 (E_RNA) where: Base-Base interactions energy: -239.713 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.097 local terms energy: -97.616134 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -24.771 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -333.112445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.112445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.112445 (E_RNA) where: Base-Base interactions energy: -243.035 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.106 local terms energy: -89.971504 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -328.282096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.282096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282096 (E_RNA) where: Base-Base interactions energy: -237.281 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.709 local terms energy: -90.291667 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -25.243 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -331.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.453096 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.004 local terms energy: -96.925080 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -320.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.907846 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.126 local terms energy: -99.971247 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -313.276435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.276435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.276435 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -81.184 Base-Backbone interact. energy: -0.934 local terms energy: -83.897953 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -310.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114464 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.204 local terms energy: -80.210172 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -22.218 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -250.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.024296 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.008 local terms energy: -79.238932 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -17.119 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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.051749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.051749 (E_RNA) where: Base-Base interactions energy: -44.275 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.134 local terms energy: -66.642519 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -348.451544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.451544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451544 (E_RNA) where: Base-Base interactions energy: -247.027 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.050 local terms energy: -101.374921 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -28.226 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -342.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.663075 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -108.994 Base-Backbone interact. energy: 0.868 local terms energy: -106.900508 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -334.226295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226295 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.041 local terms energy: -97.281454 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -325.352784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.352784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.352784 (E_RNA) where: Base-Base interactions energy: -234.700 where: short stacking energy: -92.285 Base-Backbone interact. energy: 0.993 local terms energy: -91.646112 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -329.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.231537 (E_RNA) where: Base-Base interactions energy: -227.867 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.031 local terms energy: -101.333831 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -320.691466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.691466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.691466 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -99.759 Base-Backbone interact. energy: 0.497 local terms energy: -90.802878 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -25.910 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: 272 Temperature: 1.200000 Total energy: -321.562694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.562694 (E_RNA) where: Base-Base interactions energy: -228.529 where: short stacking energy: -95.702 Base-Backbone interact. energy: 0.552 local terms energy: -93.585656 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -27.314 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -300.798773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.798773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.798773 (E_RNA) where: Base-Base interactions energy: -216.869 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.080 local terms energy: -83.849642 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -277.096717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.096717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.096717 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.107 local terms energy: -86.001863 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -108.120745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.120745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.120745 (E_RNA) where: Base-Base interactions energy: -47.863 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.673 local terms energy: -59.584489 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -348.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954143 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.004 local terms energy: -103.797702 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -29.920 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -340.786542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.786542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.786542 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.069 local terms energy: -95.338845 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -336.674126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.674126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.674126 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.243 local terms energy: -101.535101 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -329.911781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911781 (E_RNA) where: Base-Base interactions energy: -243.687 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.520 local terms energy: -85.704945 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -12.180 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -320.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.849864 (E_RNA) where: Base-Base interactions energy: -224.436 where: short stacking energy: -91.269 Base-Backbone interact. energy: -0.281 local terms energy: -96.132496 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -25.602 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -318.821180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.821180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.821180 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.222 local terms energy: -94.933981 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -30.812 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -299.989482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.989482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.989482 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.429 local terms energy: -84.158929 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -310.273642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.273642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.273642 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.170 local terms energy: -83.501017 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -261.298315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.298315 (E_RNA) where: Base-Base interactions energy: -191.108 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.503 local terms energy: -69.687004 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -105.770170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.770170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.770170 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.174 local terms energy: -69.546357 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -340.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.780028 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.488 local terms energy: -98.620898 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -26.083 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -351.005446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.005446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.005446 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -107.985 Base-Backbone interact. energy: -1.026 local terms energy: -107.634921 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -336.812551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.812551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.812551 (E_RNA) where: Base-Base interactions energy: -239.114 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.001 local terms energy: -97.698255 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -337.788389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.788389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.788389 (E_RNA) where: Base-Base interactions energy: -238.722 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.485 local terms energy: -98.581681 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -327.681850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.681850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.681850 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.192 local terms energy: -100.741488 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -321.252551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.252551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252551 (E_RNA) where: Base-Base interactions energy: -229.995 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.044 local terms energy: -91.212820 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -26.813 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: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -313.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373856 (E_RNA) where: Base-Base interactions energy: -221.298 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.174 local terms energy: -91.901323 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -290.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.337061 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.444 local terms energy: -85.364934 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -21.804 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -262.748994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.748994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.748994 (E_RNA) where: Base-Base interactions energy: -183.929 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.195 local terms energy: -78.625223 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -100.153391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.153391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153391 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -36.002 Base-Backbone interact. energy: 0.777 local terms energy: -59.042191 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -11.181 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -352.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.987561 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.505 local terms energy: -104.318020 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.307 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -345.941176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.941176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.941176 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.059 local terms energy: -109.280451 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -341.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.701068 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -100.515 Base-Backbone interact. energy: -0.222 local terms energy: -102.586331 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -334.045227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.045227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045227 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -101.692 Base-Backbone interact. energy: 0.095 local terms energy: -99.289786 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -334.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.126164 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -90.324 Base-Backbone interact. energy: 0.438 local terms energy: -102.043983 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -27.038 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -321.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.680619 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.161 local terms energy: -100.893744 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -26.359 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: 275 Temperature: 1.200000 Total energy: -314.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730415 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.010 local terms energy: -89.818522 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -28.953 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -306.621823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621823 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.913 local terms energy: -73.957355 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -263.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.600542 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -77.507 Base-Backbone interact. energy: -0.692 local terms energy: -70.348818 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -126.952599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.952599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.952599 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -36.072 Base-Backbone interact. energy: -2.025 local terms energy: -55.578010 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -346.766212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.766212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.766212 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.012 local terms energy: -106.354184 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -336.830780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.830780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.830780 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -88.625 Base-Backbone interact. energy: 0.925 local terms energy: -97.110186 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -341.549699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.549699 (E_RNA) where: Base-Base interactions energy: -236.512 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.158 local terms energy: -104.879046 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -327.405124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.405124 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.914 local terms energy: -97.792214 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -324.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.729416 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -93.601 Base-Backbone interact. energy: -0.607 local terms energy: -106.701224 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -26.824 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -319.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.428276 (E_RNA) where: Base-Base interactions energy: -221.653 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.987 local terms energy: -96.787867 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -317.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.841689 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.944 local terms energy: -93.080467 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -25.965 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -320.177716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.177716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177716 (E_RNA) where: Base-Base interactions energy: -226.290 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.007 local terms energy: -93.881046 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -27.459 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: 276 Temperature: 1.300000 Total energy: -258.549120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549120 (E_RNA) where: Base-Base interactions energy: -177.956 where: short stacking energy: -67.258 Base-Backbone interact. energy: -1.066 local terms energy: -79.527411 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.447 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -97.762828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.762828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.762828 (E_RNA) where: Base-Base interactions energy: -33.855 where: short stacking energy: -33.855 Base-Backbone interact. energy: 0.003 local terms energy: -63.910994 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -341.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.901864 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.298 local terms energy: -108.487246 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.313 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -341.013749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013749 (E_RNA) where: Base-Base interactions energy: -240.555 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.161 local terms energy: -100.298450 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.065 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -342.818844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.818844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.818844 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.795 local terms energy: -94.345505 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -324.925701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.925701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.925701 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.969 local terms energy: -87.500675 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -322.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.984809 (E_RNA) where: Base-Base interactions energy: -224.017 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.004 local terms energy: -98.963429 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -318.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.669137 (E_RNA) where: Base-Base interactions energy: -217.859 where: short stacking energy: -94.591 Base-Backbone interact. energy: 0.078 local terms energy: -100.888578 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -328.090066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.090066 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.001 local terms energy: -98.208049 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.502 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -282.932910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.932910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932910 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.094 local terms energy: -68.548387 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -295.017021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.017021 (E_RNA) where: Base-Base interactions energy: -213.765 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.084 local terms energy: -81.167791 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -18.396 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -91.757677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.757677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.757677 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -32.518 Base-Backbone interact. energy: 1.397 local terms energy: -60.141450 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -343.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.608105 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.018 local terms energy: -112.668712 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -338.714090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.714090 (E_RNA) where: Base-Base interactions energy: -237.234 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.024 local terms energy: -101.456076 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -332.848641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848641 (E_RNA) where: Base-Base interactions energy: -234.751 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.036 local terms energy: -98.061845 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -328.485129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.485129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.485129 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.549 local terms energy: -88.592578 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -9.332 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -328.010911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010911 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -103.290 Base-Backbone interact. energy: -1.076 local terms energy: -101.294733 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.460 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -319.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.942945 (E_RNA) where: Base-Base interactions energy: -219.855 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.015 local terms energy: -100.073376 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.468 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -269.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.161075 (E_RNA) where: Base-Base interactions energy: -182.208 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.105 local terms energy: -86.848912 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -310.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362654 (E_RNA) where: Base-Base interactions energy: -214.298 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.009 local terms energy: -96.055623 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -288.350964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.350964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.350964 (E_RNA) where: Base-Base interactions energy: -210.116 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.152 local terms energy: -78.083301 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.894 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -107.709459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.709459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709459 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.281 local terms energy: -67.532464 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -344.900727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.900727 (E_RNA) where: Base-Base interactions energy: -237.427 where: short stacking energy: -89.966 Base-Backbone interact. energy: -1.527 local terms energy: -105.947397 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.615 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -343.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.547587 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.004 local terms energy: -103.926781 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -340.324780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324780 (E_RNA) where: Base-Base interactions energy: -237.187 where: short stacking energy: -113.938 Base-Backbone interact. energy: -1.168 local terms energy: -101.969768 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -29.217 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -323.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.660932 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -99.382 Base-Backbone interact. energy: -0.001 local terms energy: -101.261016 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -320.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.887900 (E_RNA) where: Base-Base interactions energy: -216.665 where: short stacking energy: -95.884 Base-Backbone interact. energy: -0.001 local terms energy: -104.221854 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -31.410 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -311.342963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342963 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.846 local terms energy: -88.345239 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -26.101 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -289.674587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674587 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.005 local terms energy: -87.442288 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -300.891115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.891115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891115 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.418 local terms energy: -89.185120 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.467 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -296.078454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.078454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.078454 (E_RNA) where: Base-Base interactions energy: -222.158 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.038 local terms energy: -73.882019 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -22.886 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -104.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937470 (E_RNA) where: Base-Base interactions energy: -40.320 where: short stacking energy: -39.003 Base-Backbone interact. energy: 1.554 local terms energy: -66.170963 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -347.570975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.570975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.570975 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -98.908 Base-Backbone interact. energy: -0.052 local terms energy: -108.993184 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -343.669834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.669834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.669834 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.052 local terms energy: -109.865928 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -32.511 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -334.753512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.753512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.753512 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.009 local terms energy: -106.060461 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -334.126692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.126692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.126692 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.045 local terms energy: -103.504839 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -30.178 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: 280 Temperature: 1.100000 Total energy: -332.203993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203993 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -105.510 Base-Backbone interact. energy: 0.312 local terms energy: -98.542294 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.474 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -328.225137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225137 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.284 local terms energy: -99.544597 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -302.901735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901735 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.009 local terms energy: -98.722024 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -295.577967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577967 (E_RNA) where: Base-Base interactions energy: -210.595 where: short stacking energy: -86.670 Base-Backbone interact. energy: 0.055 local terms energy: -85.037886 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -295.941689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.941689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.941689 (E_RNA) where: Base-Base interactions energy: -224.919 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.364 local terms energy: -70.657892 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -1.544 tors. eta vs tors. theta energy: -22.943 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -111.179863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.179863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.179863 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -40.302 Base-Backbone interact. energy: -1.034 local terms energy: -69.844530 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -352.195428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.195428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.195428 (E_RNA) where: Base-Base interactions energy: -248.399 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.983 local terms energy: -102.814376 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -26.615 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -344.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.274161 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -102.567 Base-Backbone interact. energy: 0.932 local terms energy: -100.622290 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -332.835548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.835548 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.472 local terms energy: -101.051519 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -17.596 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -336.053455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.053455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.053455 (E_RNA) where: Base-Base interactions energy: -243.512 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.091 local terms energy: -92.449566 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -321.264771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.264771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.264771 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.578 local terms energy: -87.429946 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.015 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -332.714840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714840 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.293 local terms energy: -104.973885 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.138 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -311.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000836 (E_RNA) where: Base-Base interactions energy: -214.029 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.408 local terms energy: -96.564496 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -26.884 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -282.009880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.009880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.009880 (E_RNA) where: Base-Base interactions energy: -213.198 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.166 local terms energy: -68.645605 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -5.733 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -296.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.363908 (E_RNA) where: Base-Base interactions energy: -202.010 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.011 local terms energy: -94.343561 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -95.127526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127526 (E_RNA) where: Base-Base interactions energy: -39.808 where: short stacking energy: -34.640 Base-Backbone interact. energy: 1.213 local terms energy: -56.532780 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -355.750864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.750864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.750864 (E_RNA) where: Base-Base interactions energy: -242.341 where: short stacking energy: -112.238 Base-Backbone interact. energy: -1.251 local terms energy: -112.159238 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -344.331112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.331112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331112 (E_RNA) where: Base-Base interactions energy: -236.079 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.116 local terms energy: -108.135695 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -327.693553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.693553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693553 (E_RNA) where: Base-Base interactions energy: -224.918 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.039 local terms energy: -102.736315 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -330.681001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.681001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.681001 (E_RNA) where: Base-Base interactions energy: -231.255 where: short stacking energy: -97.129 Base-Backbone interact. energy: -0.158 local terms energy: -99.268336 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -330.528102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.528102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528102 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -96.730 Base-Backbone interact. energy: 1.961 local terms energy: -103.128964 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -18.492 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -320.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.138906 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.224 local terms energy: -92.565985 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -320.104277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.104277 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.787 local terms energy: -102.170280 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -305.358779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.358779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.358779 (E_RNA) where: Base-Base interactions energy: -216.860 where: short stacking energy: -84.787 Base-Backbone interact. energy: 0.622 local terms energy: -89.121032 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -28.183 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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -288.245914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.245914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.245914 (E_RNA) where: Base-Base interactions energy: -202.046 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.272 local terms energy: -84.927592 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -108.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.856891 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.471 local terms energy: -61.454684 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -349.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.040071 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -103.618 Base-Backbone interact. energy: -0.464 local terms energy: -108.154674 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -30.947 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -338.140972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.140972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.140972 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.001 local terms energy: -104.211782 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -17.542 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: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -348.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.839162 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.781 local terms energy: -101.891575 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -29.970 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -333.081348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081348 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.003 local terms energy: -96.951069 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -332.053430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.053430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.053430 (E_RNA) where: Base-Base interactions energy: -223.823 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.007 local terms energy: -108.224284 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.925 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -314.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108405 (E_RNA) where: Base-Base interactions energy: -213.564 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.007 local terms energy: -100.537023 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -306.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.535029 (E_RNA) where: Base-Base interactions energy: -220.318 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.377 local terms energy: -85.839957 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -20.991 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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -314.176888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.176888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.176888 (E_RNA) where: Base-Base interactions energy: -220.431 where: short stacking energy: -102.490 Base-Backbone interact. energy: 0.565 local terms energy: -94.310552 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.604 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -288.839454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.839454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.839454 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.064 local terms energy: -74.279226 where: bonds (distance) C4'-P energy: -5.915 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -94.185971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.185971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.185971 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -28.609 Base-Backbone interact. energy: -0.311 local terms energy: -50.612194 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 3.789 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -345.934586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.934586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.934586 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.015 local terms energy: -102.415179 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.760 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -339.390867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.390867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390867 (E_RNA) where: Base-Base interactions energy: -237.169 where: short stacking energy: -110.372 Base-Backbone interact. energy: 1.408 local terms energy: -103.629467 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.997 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -341.812225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.812225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.812225 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.432 local terms energy: -96.046779 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -327.391320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.391320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.391320 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.594 local terms energy: -102.997640 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.379 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -327.733940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.733940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.733940 (E_RNA) where: Base-Base interactions energy: -221.466 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.239 local terms energy: -106.028740 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.445 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -326.708565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.708565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.708565 (E_RNA) where: Base-Base interactions energy: -229.263 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.161 local terms energy: -97.284680 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -12.365 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -312.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.749280 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.233 local terms energy: -94.264904 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -299.831673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.831673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.831673 (E_RNA) where: Base-Base interactions energy: -218.443 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.174 local terms energy: -81.215063 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -309.494848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494848 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -90.545 Base-Backbone interact. energy: -0.616 local terms energy: -92.200399 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.349 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -103.562879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.562879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562879 (E_RNA) where: Base-Base interactions energy: -46.912 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.234 local terms energy: -56.416971 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -7.643 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -351.206929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.206929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206929 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.376 local terms energy: -113.230153 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -31.263 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -345.862952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862952 (E_RNA) where: Base-Base interactions energy: -239.671 where: short stacking energy: -107.731 Base-Backbone interact. energy: 1.987 local terms energy: -108.179024 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -349.691968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.691968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.691968 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.617 local terms energy: -103.572679 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.516 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -326.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142325 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.143 local terms energy: -95.660424 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -319.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387389 (E_RNA) where: Base-Base interactions energy: -218.996 where: short stacking energy: -86.095 Base-Backbone interact. energy: 1.661 local terms energy: -102.051950 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -318.158824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.158824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.158824 (E_RNA) where: Base-Base interactions energy: -226.870 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.309 local terms energy: -90.980282 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -313.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.847817 (E_RNA) where: Base-Base interactions energy: -218.341 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.005 local terms energy: -95.502064 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -28.182 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -308.838549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.838549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.838549 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.130 local terms energy: -92.868957 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -298.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.484918 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.068 local terms energy: -74.972650 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -87.645523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.645523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.645523 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -28.451 Base-Backbone interact. energy: 0.992 local terms energy: -54.929689 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -349.380410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380410 (E_RNA) where: Base-Base interactions energy: -245.509 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.002 local terms energy: -103.869733 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -340.595248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.595248 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.101 local terms energy: -110.355219 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -31.928 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -340.826518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.826518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.826518 (E_RNA) where: Base-Base interactions energy: -233.447 where: short stacking energy: -100.382 Base-Backbone interact. energy: -2.001 local terms energy: -105.378891 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -333.748631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.748631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748631 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.002 local terms energy: -95.380160 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -31.534 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -325.473906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473906 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.852 local terms energy: -95.521110 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -308.654958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.654958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.654958 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.181 local terms energy: -84.632324 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.735 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -318.877664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877664 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.031 local terms energy: -93.168831 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.221 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -312.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628630 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -98.059 Base-Backbone interact. energy: -1.138 local terms energy: -82.844391 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -25.754 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -283.298317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.298317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.298317 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -79.454 Base-Backbone interact. energy: 0.764 local terms energy: -81.317667 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.084460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084460 (E_RNA) where: Base-Base interactions energy: -88.762 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.177 local terms energy: -54.144786 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -7.590 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -346.802027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.802027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.802027 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -101.865 Base-Backbone interact. energy: -1.147 local terms energy: -102.291423 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -337.874011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.874011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874011 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.001 local terms energy: -107.979323 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.857 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -340.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972913 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -99.809 Base-Backbone interact. energy: 0.060 local terms energy: -104.827990 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.280 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -336.665332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665332 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.037 local terms energy: -96.123345 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -333.637906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.637906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.637906 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.001 local terms energy: -102.096008 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -28.780 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -323.376330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376330 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.588 local terms energy: -94.036516 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -308.570886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.570886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.570886 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.422 local terms energy: -84.659511 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -299.577272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.577272 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.358 local terms energy: -92.196227 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -266.356640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.356640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356640 (E_RNA) where: Base-Base interactions energy: -188.819 where: short stacking energy: -60.054 Base-Backbone interact. energy: 1.266 local terms energy: -78.803995 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -163.916423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.916423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.916423 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.077 local terms energy: -76.673939 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -345.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344730 (E_RNA) where: Base-Base interactions energy: -240.709 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.002 local terms energy: -104.633521 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -343.674926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.674926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.674926 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.501 local terms energy: -103.612179 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -337.664392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.664392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.664392 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.042 local terms energy: -102.583943 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -30.361 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -337.990320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990320 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.218 local terms energy: -101.317077 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -328.329269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.329269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.329269 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -90.134 Base-Backbone interact. energy: -1.741 local terms energy: -92.035077 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -329.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.454444 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -103.032 Base-Backbone interact. energy: -1.158 local terms energy: -102.551258 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -30.131 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -318.446339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.446339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.446339 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.100 local terms energy: -96.696441 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -27.171 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: 288 Temperature: 1.250000 Total energy: -313.625193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.625193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.625193 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.004 local terms energy: -89.210547 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -306.381275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.381275 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -89.290 Base-Backbone interact. energy: -1.393 local terms energy: -74.715649 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -173.708616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.708616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.708616 (E_RNA) where: Base-Base interactions energy: -113.219 where: short stacking energy: -49.851 Base-Backbone interact. energy: 2.144 local terms energy: -62.634275 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -349.736078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.736078 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.103 local terms energy: -106.436735 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -341.461495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.461495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.461495 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.016 local terms energy: -103.407471 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -337.130047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130047 (E_RNA) where: Base-Base interactions energy: -234.842 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.880 local terms energy: -101.407316 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -330.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243766 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.086 local terms energy: -88.759527 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -331.220374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.220374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.220374 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.001 local terms energy: -92.366893 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -324.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.198591 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.007 local terms energy: -95.299743 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -29.174 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -307.670965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.670965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.670965 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.213 local terms energy: -89.034952 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -28.623 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -308.808368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.808368 (E_RNA) where: Base-Base interactions energy: -209.104 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.780 local terms energy: -98.925008 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -283.124846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.124846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.124846 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -90.031 Base-Backbone interact. energy: 0.748 local terms energy: -84.869888 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -23.988 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -174.202966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.202966 (E_RNA) where: Base-Base interactions energy: -113.131 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.169 local terms energy: -60.903342 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -347.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.601465 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.545 local terms energy: -114.469641 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -341.126590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.126590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.126590 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.024 local terms energy: -105.399261 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.213 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -333.602498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.602498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.602498 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.867 local terms energy: -96.444992 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.970 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: 290 Temperature: 1.050000 Total energy: -322.343210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.343210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.343210 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.278 local terms energy: -94.893390 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -335.965823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.965823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.965823 (E_RNA) where: Base-Base interactions energy: -230.478 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.005 local terms energy: -105.482902 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.512 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -320.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.142832 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.056 local terms energy: -99.725485 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -314.952003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.952003 (E_RNA) where: Base-Base interactions energy: -220.074 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.302 local terms energy: -94.575292 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -304.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.524730 (E_RNA) where: Base-Base interactions energy: -216.709 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.584 local terms energy: -87.232004 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -298.126036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.126036 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.024 local terms energy: -94.286671 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.880 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -181.730438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.730438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.730438 (E_RNA) where: Base-Base interactions energy: -112.341 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.126 local terms energy: -69.263278 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -350.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.880172 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.594 local terms energy: -104.936651 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -30.583 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -344.882489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.882489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.882489 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -100.589 Base-Backbone interact. energy: -1.122 local terms energy: -97.832751 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -25.571 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -335.563281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.563281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.563281 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.835 local terms energy: -96.712456 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -331.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.107956 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.452 local terms energy: -101.770046 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -29.287 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -329.090353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090353 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.792 local terms energy: -91.723196 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.497 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -330.135904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135904 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -97.555 Base-Backbone interact. energy: -1.902 local terms energy: -97.667797 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -322.063220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.063220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.063220 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.451 local terms energy: -96.624531 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -273.255884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.255884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255884 (E_RNA) where: Base-Base interactions energy: -187.103 where: short stacking energy: -77.118 Base-Backbone interact. energy: 1.134 local terms energy: -87.286939 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -265.607669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.607669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.607669 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.217 local terms energy: -81.863430 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -18.490 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -193.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.975609 (E_RNA) where: Base-Base interactions energy: -121.574 where: short stacking energy: -45.184 Base-Backbone interact. energy: -0.633 local terms energy: -71.768118 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -351.858377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858377 (E_RNA) where: Base-Base interactions energy: -239.419 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.001 local terms energy: -112.438434 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -340.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704958 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.378 local terms energy: -99.024680 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -329.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221121 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -98.817 Base-Backbone interact. energy: -0.273 local terms energy: -100.606751 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -340.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.229804 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.092 local terms energy: -100.653497 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -323.440044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.440044 (E_RNA) where: Base-Base interactions energy: -230.199 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.004 local terms energy: -93.236971 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -30.573 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -325.982866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982866 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.248 local terms energy: -101.701209 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -312.946334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.946334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.946334 (E_RNA) where: Base-Base interactions energy: -219.234 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.098 local terms energy: -93.614319 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -314.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135540 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.037 local terms energy: -92.657687 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -270.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.939599 (E_RNA) where: Base-Base interactions energy: -186.521 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.072 local terms energy: -84.346854 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -190.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.618365 (E_RNA) where: Base-Base interactions energy: -122.379 where: short stacking energy: -54.491 Base-Backbone interact. energy: 0.484 local terms energy: -68.723081 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -348.527441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.527441 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.126 local terms energy: -100.552926 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -333.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.002619 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.012 local terms energy: -100.530119 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -27.954 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -333.406329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.406329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.406329 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.357 local terms energy: -90.302683 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -328.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008653 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.006 local terms energy: -101.460505 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -319.112259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112259 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.009 local terms energy: -99.829958 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.760 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -332.241972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.241972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.241972 (E_RNA) where: Base-Base interactions energy: -227.628 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.224 local terms energy: -104.390812 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.953 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: 293 Temperature: 1.200000 Total energy: -324.414238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414238 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.137 local terms energy: -90.570793 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -26.299 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: 293 Temperature: 1.250000 Total energy: -306.520574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520574 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.005 local terms energy: -97.869667 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -281.298237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.298237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.298237 (E_RNA) where: Base-Base interactions energy: -200.720 where: short stacking energy: -82.634 Base-Backbone interact. energy: 0.553 local terms energy: -81.131506 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -205.677465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.677465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.677465 (E_RNA) where: Base-Base interactions energy: -127.362 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.308 local terms energy: -78.006949 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -346.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869873 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.698 local terms energy: -111.033600 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -334.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.282925 (E_RNA) where: Base-Base interactions energy: -235.275 where: short stacking energy: -106.178 Base-Backbone interact. energy: -1.111 local terms energy: -97.897405 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -30.241 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -335.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.589335 (E_RNA) where: Base-Base interactions energy: -242.090 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.178 local terms energy: -93.321188 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -320.606988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.606988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.606988 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.162 local terms energy: -94.979199 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -331.528876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.528876 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.138 local terms energy: -97.820029 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -264.929735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.929735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.929735 (E_RNA) where: Base-Base interactions energy: -176.583 where: short stacking energy: -77.705 Base-Backbone interact. energy: -0.171 local terms energy: -88.174795 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -15.614 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -313.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184280 (E_RNA) where: Base-Base interactions energy: -217.040 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.686 local terms energy: -95.458323 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -313.179602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179602 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.112 local terms energy: -99.652013 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -296.898464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.898464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.898464 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -78.165 Base-Backbone interact. energy: 0.777 local terms energy: -88.233545 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -183.913456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.913456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.913456 (E_RNA) where: Base-Base interactions energy: -114.154 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.880 local terms energy: -68.879379 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -347.859594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.859594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.859594 (E_RNA) where: Base-Base interactions energy: -238.378 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.002 local terms energy: -109.478990 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -30.892 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -341.342223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.342223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342223 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.094 local terms energy: -98.874971 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -23.209 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: 295 Temperature: 1.000000 Total energy: -339.336048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336048 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.126 local terms energy: -108.885449 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.091 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -333.655052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.655052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.655052 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.059 local terms energy: -96.327000 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -7.552 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -310.807425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.807425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.807425 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.008 local terms energy: -89.944654 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -319.123867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.123867 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.126 local terms energy: -89.059055 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -279.652679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.652679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.652679 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.025 local terms energy: -89.293477 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -310.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113486 (E_RNA) where: Base-Base interactions energy: -223.431 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.123 local terms energy: -86.559711 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -29.919 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -311.914992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914992 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.671 local terms energy: -84.930659 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -186.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.962643 (E_RNA) where: Base-Base interactions energy: -120.369 where: short stacking energy: -57.714 Base-Backbone interact. energy: -0.197 local terms energy: -66.397120 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -339.394461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.394461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.394461 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.127 local terms energy: -103.733551 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -24.608 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: 296 Temperature: 0.950000 Total energy: -337.972524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.972524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972524 (E_RNA) where: Base-Base interactions energy: -231.055 where: short stacking energy: -102.445 Base-Backbone interact. energy: 0.177 local terms energy: -107.094504 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -31.417 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -339.631599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631599 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.100 local terms energy: -102.009947 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -29.188 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -323.738074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.738074 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.183 local terms energy: -97.946896 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -319.271334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271334 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.113 local terms energy: -92.432816 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -329.127073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.127073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.127073 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -85.319 Base-Backbone interact. energy: -1.423 local terms energy: -95.631061 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -317.990402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.990402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990402 (E_RNA) where: Base-Base interactions energy: -223.158 where: short stacking energy: -101.206 Base-Backbone interact. energy: 0.446 local terms energy: -95.277725 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -289.466331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.466331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.466331 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.629 local terms energy: -97.674376 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -295.700841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700841 (E_RNA) where: Base-Base interactions energy: -209.002 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.002 local terms energy: -86.696927 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -2.409 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -191.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.477638 (E_RNA) where: Base-Base interactions energy: -128.257 where: short stacking energy: -58.318 Base-Backbone interact. energy: 0.859 local terms energy: -64.079701 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -350.796997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.796997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.796997 (E_RNA) where: Base-Base interactions energy: -240.711 where: short stacking energy: -95.223 Base-Backbone interact. energy: -1.068 local terms energy: -109.018188 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -348.450055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.450055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.450055 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.593 local terms energy: -98.078795 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -30.949 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -335.419510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.419510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.419510 (E_RNA) where: Base-Base interactions energy: -237.183 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.021 local terms energy: -98.215985 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -28.615 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -334.720225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.720225 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.346 local terms energy: -103.899522 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -30.302 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -330.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.496985 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.454 local terms energy: -98.000052 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -319.794532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794532 (E_RNA) where: Base-Base interactions energy: -234.460 where: short stacking energy: -95.405 Base-Backbone interact. energy: -0.637 local terms energy: -84.697727 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -311.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.505997 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -85.962 Base-Backbone interact. energy: -0.167 local terms energy: -97.434506 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -289.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.747568 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.155 local terms energy: -98.359344 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -21.195 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -286.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.485417 (E_RNA) where: Base-Base interactions energy: -196.208 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.109 local terms energy: -90.168826 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -197.181254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.181254 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -50.441 Base-Backbone interact. energy: -0.302 local terms energy: -75.540149 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -343.899472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.899472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.899472 (E_RNA) where: Base-Base interactions energy: -237.150 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.667 local terms energy: -106.082282 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -338.350697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.350697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.350697 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.263 local terms energy: -95.089617 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -341.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.438779 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -95.771 Base-Backbone interact. energy: -0.083 local terms energy: -99.404497 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -328.703439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.703439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.703439 (E_RNA) where: Base-Base interactions energy: -226.635 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.671 local terms energy: -101.396736 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -23.065 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -329.376563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.376563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.376563 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.004 local terms energy: -95.904641 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -321.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894959 (E_RNA) where: Base-Base interactions energy: -233.601 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.391 local terms energy: -87.903166 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -311.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.730144 (E_RNA) where: Base-Base interactions energy: -215.812 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.001 local terms energy: -95.916453 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -256.931102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931102 (E_RNA) where: Base-Base interactions energy: -169.726 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.201 local terms energy: -87.004172 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -12.713 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -262.056194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.056194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.056194 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -74.759 Base-Backbone interact. energy: -0.626 local terms energy: -88.328555 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -200.483518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.483518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.483518 (E_RNA) where: Base-Base interactions energy: -123.610 where: short stacking energy: -52.049 Base-Backbone interact. energy: 1.112 local terms energy: -77.985259 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -346.307443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.307443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.307443 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.486 local terms energy: -94.522657 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -340.804809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.804809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.804809 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.066 local terms energy: -98.200787 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -24.024 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -330.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299986 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.046 local terms energy: -93.617692 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.005 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -333.568232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.568232 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.383 local terms energy: -91.767977 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -22.970 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -326.129318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.129318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.129318 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.009 local terms energy: -104.329925 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -315.599039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.599039 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -93.861 Base-Backbone interact. energy: 0.912 local terms energy: -96.458669 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -26.467 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -297.428838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.428838 (E_RNA) where: Base-Base interactions energy: -212.216 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.783 local terms energy: -84.430054 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -266.832434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.832434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.832434 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -87.205 Base-Backbone interact. energy: 0.311 local terms energy: -74.702663 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -5.639 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -21.469 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -253.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.031510 (E_RNA) where: Base-Base interactions energy: -165.861 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.453 local terms energy: -86.716911 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -17.626 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -190.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.158056 (E_RNA) where: Base-Base interactions energy: -119.589 where: short stacking energy: -61.453 Base-Backbone interact. energy: -0.158 local terms energy: -70.411049 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -340.567361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.567361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.567361 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.988 local terms energy: -93.895079 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -334.384677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.384677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384677 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.155 local terms energy: -98.798054 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -24.793 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -324.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.304802 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.092 local terms energy: -91.614646 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -334.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535889 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.133 local terms energy: -95.024969 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -319.050900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.050900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.050900 (E_RNA) where: Base-Base interactions energy: -223.680 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.159 local terms energy: -95.211951 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -314.352093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352093 (E_RNA) where: Base-Base interactions energy: -215.541 where: short stacking energy: -97.316 Base-Backbone interact. energy: -0.602 local terms energy: -98.208835 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -307.106964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.106964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106964 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.111 local terms energy: -81.436004 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -307.695336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.695336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.695336 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -93.042 Base-Backbone interact. energy: 0.111 local terms energy: -88.871031 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.061 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -257.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.906279 (E_RNA) where: Base-Base interactions energy: -190.994 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.061 local terms energy: -66.851583 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -204.173315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.173315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.173315 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.586 local terms energy: -76.891276 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -344.573712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.573712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.573712 (E_RNA) where: Base-Base interactions energy: -248.227 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.346 local terms energy: -96.001650 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -338.739936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.739936 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -96.120 Base-Backbone interact. energy: -0.031 local terms energy: -103.479521 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.871 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -337.695341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.695341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695341 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.220 local terms energy: -105.926845 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -26.880 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -331.705981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.705981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705981 (E_RNA) where: Base-Base interactions energy: -239.962 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.589 local terms energy: -91.154938 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -327.331574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.331574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.331574 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -100.185 Base-Backbone interact. energy: -0.000 local terms energy: -104.607603 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -30.404 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: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -309.914740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.914740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914740 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.663 local terms energy: -89.291034 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -317.704338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.704338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.704338 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.090 local terms energy: -91.284104 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -323.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.323383 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -102.560 Base-Backbone interact. energy: 0.369 local terms energy: -94.533504 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -305.297221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297221 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -87.077 Base-Backbone interact. energy: -0.809 local terms energy: -84.022351 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -181.552706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.552706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.552706 (E_RNA) where: Base-Base interactions energy: -109.545 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.732 local terms energy: -71.275954 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -344.141490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.141490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.141490 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.050 local terms energy: -105.400116 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -334.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.198291 (E_RNA) where: Base-Base interactions energy: -244.228 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.417 local terms energy: -89.553839 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -23.628 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -335.432004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432004 (E_RNA) where: Base-Base interactions energy: -234.667 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.785 local terms energy: -99.980119 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.601 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -329.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.305009 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.044 local terms energy: -95.944440 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -315.992432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.992432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.992432 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -95.761 Base-Backbone interact. energy: -0.054 local terms energy: -97.851709 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -316.301031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.301031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.301031 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.097 local terms energy: -87.101246 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -308.585416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.585416 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.237 local terms energy: -82.404719 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -25.154 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -307.837795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837795 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -86.200 Base-Backbone interact. energy: -1.503 local terms energy: -84.879650 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.581 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -185.457331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.457331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.457331 (E_RNA) where: Base-Base interactions energy: -115.869 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.318 local terms energy: -69.270005 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -294.072530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.072530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072530 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.076 local terms energy: -86.543202 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -344.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.332575 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.291 local terms energy: -107.022750 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -27.114 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -342.085892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.085892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085892 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.072 local terms energy: -102.089255 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.657 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: 303 Temperature: 1.000000 Total energy: -334.263136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.263136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.263136 (E_RNA) where: Base-Base interactions energy: -240.096 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.074 local terms energy: -94.093242 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -26.328 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -334.423061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423061 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.059 local terms energy: -99.601305 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.231 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -315.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.857251 (E_RNA) where: Base-Base interactions energy: -227.645 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.025 local terms energy: -88.186902 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -15.369 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -325.988104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.988104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.988104 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.065 local terms energy: -95.676081 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -311.629923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.629923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.629923 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.003 local terms energy: -95.225936 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -299.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845043 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.195 local terms energy: -80.003514 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -194.892903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.892903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.892903 (E_RNA) where: Base-Base interactions energy: -122.170 where: short stacking energy: -54.788 Base-Backbone interact. energy: 0.477 local terms energy: -73.199674 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.826 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -292.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.965065 (E_RNA) where: Base-Base interactions energy: -206.285 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.289 local terms energy: -86.391064 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -27.277 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -339.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.652010 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -95.224 Base-Backbone interact. energy: 0.145 local terms energy: -108.303538 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.244 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -335.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489897 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.056 local terms energy: -104.378192 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.542 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -334.343376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.343376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.343376 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.469 local terms energy: -101.881238 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -321.278004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.278004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.278004 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.085 local terms energy: -87.417012 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -325.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292654 (E_RNA) where: Base-Base interactions energy: -226.734 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.271 local terms energy: -98.287728 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -309.442773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.442773 (E_RNA) where: Base-Base interactions energy: -213.796 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.084 local terms energy: -95.562989 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -310.134257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134257 (E_RNA) where: Base-Base interactions energy: -215.598 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.651 local terms energy: -93.885029 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -27.087 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -315.159543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.159543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.159543 (E_RNA) where: Base-Base interactions energy: -211.714 where: short stacking energy: -89.582 Base-Backbone interact. energy: -1.507 local terms energy: -101.938224 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -29.746 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -280.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.254615 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.177 local terms energy: -85.125034 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -15.668 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -168.689044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.689044 (E_RNA) where: Base-Base interactions energy: -102.872 where: short stacking energy: -45.337 Base-Backbone interact. energy: 2.198 local terms energy: -68.015869 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -339.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.634703 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.077 local terms energy: -99.937544 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -22.549 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -351.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.165182 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.041 local terms energy: -106.917093 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -31.918 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -334.361718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.361718 (E_RNA) where: Base-Base interactions energy: -235.569 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.284 local terms energy: -98.508361 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -337.617400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.617400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.617400 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.162 local terms energy: -104.002689 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -322.216421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.216421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216421 (E_RNA) where: Base-Base interactions energy: -230.155 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.114 local terms energy: -91.946824 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -320.339729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.339729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339729 (E_RNA) where: Base-Base interactions energy: -226.723 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.080 local terms energy: -93.536772 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -302.361836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.361836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.361836 (E_RNA) where: Base-Base interactions energy: -212.956 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.025 local terms energy: -89.379887 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -306.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.217933 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.074 local terms energy: -90.556789 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -297.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665686 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -83.726 Base-Backbone interact. energy: 0.746 local terms energy: -85.466711 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -153.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.498530 (E_RNA) where: Base-Base interactions energy: -91.242 where: short stacking energy: -39.771 Base-Backbone interact. energy: -0.649 local terms energy: -61.606899 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -7.328 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -347.372844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.372844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.372844 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.819 local terms energy: -109.811382 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -341.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.396133 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.697 local terms energy: -92.380642 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -332.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.130959 (E_RNA) where: Base-Base interactions energy: -226.536 where: short stacking energy: -96.590 Base-Backbone interact. energy: -1.300 local terms energy: -104.295154 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -29.122 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -332.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157845 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.019 local terms energy: -102.119239 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -30.619 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -327.303517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.303517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.303517 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.012 local terms energy: -102.434197 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -326.025801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.025801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.025801 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.302 local terms energy: -95.714685 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -301.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.663938 (E_RNA) where: Base-Base interactions energy: -214.623 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.879 local terms energy: -86.162389 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -317.112778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112778 (E_RNA) where: Base-Base interactions energy: -226.541 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.025 local terms energy: -90.547011 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -28.757 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -302.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754271 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.447 local terms energy: -81.789524 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -146.247088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.247088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.247088 (E_RNA) where: Base-Base interactions energy: -83.573 where: short stacking energy: -38.054 Base-Backbone interact. energy: 1.301 local terms energy: -63.974995 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -346.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.996801 (E_RNA) where: Base-Base interactions energy: -248.342 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.205 local terms energy: -98.450113 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.376 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: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -347.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516641 (E_RNA) where: Base-Base interactions energy: -245.366 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.002 local terms energy: -102.148790 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -336.435699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.435699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.435699 (E_RNA) where: Base-Base interactions energy: -233.042 where: short stacking energy: -99.370 Base-Backbone interact. energy: -0.103 local terms energy: -103.290391 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -15.812 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -328.091123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091123 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.006 local terms energy: -100.020161 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -31.958 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -324.698213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.698213 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.001 local terms energy: -91.954983 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -311.698535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.698535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.698535 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -87.114 Base-Backbone interact. energy: -0.554 local terms energy: -85.245630 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -316.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.500734 (E_RNA) where: Base-Base interactions energy: -224.539 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.126 local terms energy: -91.835601 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -324.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.379807 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -90.096 Base-Backbone interact. energy: -0.037 local terms energy: -105.603580 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -292.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.008072 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -87.824 Base-Backbone interact. energy: -0.295 local terms energy: -79.839793 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -105.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938492 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.079 local terms energy: -65.253735 where: bonds (distance) C4'-P energy: -5.801 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -349.932908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.932908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.932908 (E_RNA) where: Base-Base interactions energy: -245.846 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.098 local terms energy: -103.989001 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -352.126937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.126937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126937 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.006 local terms energy: -99.329431 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -16.567 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -337.697816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.697816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.697816 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.039 local terms energy: -99.216198 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -322.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.621908 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.013 local terms energy: -97.777263 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -26.280 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -321.038587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.038587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.038587 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -89.529 Base-Backbone interact. energy: -0.205 local terms energy: -101.530702 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -329.712180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712180 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.111 local terms energy: -105.214733 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -31.212 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -327.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332004 (E_RNA) where: Base-Base interactions energy: -225.658 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.261 local terms energy: -101.413135 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -29.982 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -310.847270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.847270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.847270 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -88.082 Base-Backbone interact. energy: -2.977 local terms energy: -95.747160 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -300.586898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.586898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.586898 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.558 local terms energy: -86.406980 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -112.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.937740 (E_RNA) where: Base-Base interactions energy: -54.807 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.134 local terms energy: -57.997213 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -351.503688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.503688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.503688 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.101 local terms energy: -95.876017 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -342.741721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.741721 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.103 local terms energy: -102.477364 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -336.157373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157373 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.101 local terms energy: -95.643686 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -322.572851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.572851 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.090 local terms energy: -99.264453 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -342.104062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.104062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.104062 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -98.309 Base-Backbone interact. energy: -0.098 local terms energy: -95.944703 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.747 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -313.754388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.754388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754388 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.004 local terms energy: -92.624608 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -314.882252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.882252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.882252 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.000 local terms energy: -92.681937 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -14.006 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -277.218634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.218634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218634 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.049 local terms energy: -78.058687 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -301.062503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.062503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.062503 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.017 local terms energy: -101.553133 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.510 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -110.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870676 (E_RNA) where: Base-Base interactions energy: -55.942 where: short stacking energy: -43.341 Base-Backbone interact. energy: -1.079 local terms energy: -53.849593 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -349.075252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.075252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075252 (E_RNA) where: Base-Base interactions energy: -248.976 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.297 local terms energy: -99.802567 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -343.052038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052038 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.101 local terms energy: -98.983304 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -332.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.381449 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.042 local terms energy: -101.095507 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.943 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -333.797223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.797223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797223 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.404 local terms energy: -93.592341 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -325.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.826630 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.099 local terms energy: -102.494926 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -309.852523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.852523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.852523 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -97.041 Base-Backbone interact. energy: -0.855 local terms energy: -80.767270 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -308.573766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.573766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.573766 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.003 local terms energy: -92.176289 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -26.286 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -283.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809356 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.115 local terms energy: -83.873215 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -297.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650127 (E_RNA) where: Base-Base interactions energy: -206.450 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.170 local terms energy: -91.029693 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.585532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.585532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.585532 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -27.262 Base-Backbone interact. energy: -1.464 local terms energy: -63.699160 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -349.452773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.452773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452773 (E_RNA) where: Base-Base interactions energy: -246.996 where: short stacking energy: -104.134 Base-Backbone interact. energy: -1.946 local terms energy: -100.510974 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -342.624044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.624044 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -101.341 Base-Backbone interact. energy: -1.411 local terms energy: -100.546807 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -332.866419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.866419 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.290 local terms energy: -99.657144 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -327.789717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.789717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.789717 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -96.280 Base-Backbone interact. energy: -0.219 local terms energy: -93.611088 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -320.762632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.762632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.762632 (E_RNA) where: Base-Base interactions energy: -230.666 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.447 local terms energy: -89.649837 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -321.232463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.232463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.232463 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.255 local terms energy: -103.641221 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -300.870315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.870315 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.203 local terms energy: -87.322828 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -303.282810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.282810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.282810 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -87.563 Base-Backbone interact. energy: -0.000 local terms energy: -94.644628 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -26.005 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -276.448388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.448388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.448388 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.073 local terms energy: -83.366330 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -104.677341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.677341 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -31.135 Base-Backbone interact. energy: 0.531 local terms energy: -56.007002 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -2.597 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -345.820322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.820322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.820322 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.106 local terms energy: -99.663794 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -336.897354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897354 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.840 local terms energy: -96.980199 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -342.770081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.770081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.770081 (E_RNA) where: Base-Base interactions energy: -237.784 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.001 local terms energy: -104.984527 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.284 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -323.172907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.172907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172907 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.065 local terms energy: -94.367686 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -318.750441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.750441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.750441 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.009 local terms energy: -96.738309 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -317.382223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382223 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.090 local terms energy: -99.162756 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -319.724372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724372 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -86.533 Base-Backbone interact. energy: 2.510 local terms energy: -98.904846 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -316.392524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392524 (E_RNA) where: Base-Base interactions energy: -216.552 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.220 local terms energy: -99.620110 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -283.845944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845944 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.388 local terms energy: -91.306461 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -98.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.113645 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -31.602 Base-Backbone interact. energy: 0.647 local terms energy: -62.310429 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -348.262908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.262908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.262908 (E_RNA) where: Base-Base interactions energy: -248.080 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.092 local terms energy: -100.090598 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -344.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.804204 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -95.936 Base-Backbone interact. energy: -2.190 local terms energy: -94.382613 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -336.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.696898 (E_RNA) where: Base-Base interactions energy: -240.552 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.012 local terms energy: -96.132682 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -330.675071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.675071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.675071 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.728 local terms energy: -100.507986 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -29.950 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -324.815375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815375 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.035 local terms energy: -92.179076 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -307.155388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.155388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.155388 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.090 local terms energy: -95.412707 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -25.796 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -313.001401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.001401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.001401 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.076 local terms energy: -99.965691 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -14.510 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -312.955335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955335 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.201 local terms energy: -92.594375 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -295.067680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.067680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.067680 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.030 local terms energy: -96.699513 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -107.881050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.881050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881050 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -41.643 Base-Backbone interact. energy: -1.203 local terms energy: -50.590651 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -345.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.977326 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.077 local terms energy: -103.551960 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -343.656763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656763 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -97.365 Base-Backbone interact. energy: 0.894 local terms energy: -99.594010 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -332.699136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.699136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699136 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.005 local terms energy: -102.013031 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.488 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -337.049681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.049681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.049681 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.048 local terms energy: -102.233364 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -320.098153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.098153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.098153 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.501 local terms energy: -96.368678 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -324.307340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.307340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307340 (E_RNA) where: Base-Base interactions energy: -229.012 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.131 local terms energy: -95.164218 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.833 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -310.578520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578520 (E_RNA) where: Base-Base interactions energy: -215.016 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.249 local terms energy: -95.314207 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -275.765829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.765829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.765829 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.194 local terms energy: -79.273611 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -16.531 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: 314 Temperature: 1.300000 Total energy: -292.839132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.839132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.839132 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.049 local terms energy: -84.737311 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -25.160 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -94.430535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.430535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.430535 (E_RNA) where: Base-Base interactions energy: -30.412 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.223 local terms energy: -63.796227 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -344.950110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950110 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.425 local terms energy: -96.370112 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -339.369647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.369647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.369647 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -105.610 Base-Backbone interact. energy: -0.164 local terms energy: -103.301692 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -31.738 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -331.831223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831223 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.989 local terms energy: -94.576163 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -337.381784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.381784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.381784 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.334 local terms energy: -98.573489 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -324.843459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.843459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.843459 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.040 local terms energy: -95.920037 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -322.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.470132 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -96.009 Base-Backbone interact. energy: -0.177 local terms energy: -98.603983 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -324.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.415681 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.407 local terms energy: -92.985954 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -310.150767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.150767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.150767 (E_RNA) where: Base-Base interactions energy: -220.499 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.023 local terms energy: -89.628413 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -259.567172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567172 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.123 local terms energy: -76.741875 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -114.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.733346 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -42.454 Base-Backbone interact. energy: -0.213 local terms energy: -67.141896 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -3.101 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -352.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232394 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.022 local terms energy: -110.432240 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.172 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -341.586468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.586468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.586468 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.103 local terms energy: -96.389149 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -342.366215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.366215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.366215 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.021 local terms energy: -100.060023 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.547 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -334.946617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.946617 (E_RNA) where: Base-Base interactions energy: -238.111 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.331 local terms energy: -96.504687 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -330.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.902897 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.169 local terms energy: -93.236030 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.950 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: 316 Temperature: 1.150000 Total energy: -318.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097605 (E_RNA) where: Base-Base interactions energy: -230.487 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.006 local terms energy: -87.604919 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -31.459 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -307.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.319799 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -84.575 Base-Backbone interact. energy: 0.394 local terms energy: -94.967210 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -280.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008050 (E_RNA) where: Base-Base interactions energy: -197.155 where: short stacking energy: -86.135 Base-Backbone interact. energy: 1.262 local terms energy: -84.115101 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -281.966034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.966034 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.125 local terms energy: -68.557100 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -109.461620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.461620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.461620 (E_RNA) where: Base-Base interactions energy: -43.765 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.034 local terms energy: -65.662377 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -12.648 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: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -354.079584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.079584 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.318 local terms energy: -110.270842 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -344.930555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.930555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.930555 (E_RNA) where: Base-Base interactions energy: -241.243 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.029 local terms energy: -103.658881 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -30.982 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -336.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996497 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.124 local terms energy: -96.943604 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -27.690 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -325.626456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.626456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.626456 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -86.716 Base-Backbone interact. energy: 1.132 local terms energy: -98.659661 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -327.880056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.880056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.880056 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.001 local terms energy: -99.856919 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -9.280 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -314.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.886188 (E_RNA) where: Base-Base interactions energy: -225.327 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.360 local terms energy: -89.199598 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -318.154779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.154779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.154779 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -94.280 Base-Backbone interact. energy: -1.062 local terms energy: -90.222990 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -303.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240035 (E_RNA) where: Base-Base interactions energy: -221.825 where: short stacking energy: -85.030 Base-Backbone interact. energy: 0.723 local terms energy: -82.137867 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -288.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.749500 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.659 local terms energy: -79.853892 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -25.863 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -96.867002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.867002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.867002 (E_RNA) where: Base-Base interactions energy: -30.124 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.065 local terms energy: -66.677604 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -354.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.076712 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.286 local terms energy: -114.801327 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -344.990362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.990362 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.050 local terms energy: -103.665674 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -29.629 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -330.514148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.514148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.514148 (E_RNA) where: Base-Base interactions energy: -237.299 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.120 local terms energy: -93.095833 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -26.268 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -331.174765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.174765 (E_RNA) where: Base-Base interactions energy: -237.577 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.052 local terms energy: -93.545985 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.171 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -321.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.196147 (E_RNA) where: Base-Base interactions energy: -232.396 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.047 local terms energy: -88.752819 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -323.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.158572 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.070 local terms energy: -85.744136 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -27.185 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -316.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.296947 (E_RNA) where: Base-Base interactions energy: -224.091 where: short stacking energy: -96.497 Base-Backbone interact. energy: -1.978 local terms energy: -90.228509 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -27.754 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -299.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.649758 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.165 local terms energy: -79.142650 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.297 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -308.594415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.594415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.594415 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.194 local terms energy: -93.015034 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -95.011696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.011696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.011696 (E_RNA) where: Base-Base interactions energy: -36.329 where: short stacking energy: -21.055 Base-Backbone interact. energy: -0.944 local terms energy: -57.738651 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -346.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709167 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -106.934 Base-Backbone interact. energy: -1.222 local terms energy: -100.243715 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -343.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.496661 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.102 local terms energy: -101.454238 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -342.012050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012050 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.476 local terms energy: -108.241803 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -31.616 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -334.079067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.079067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.079067 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.002 local terms energy: -101.152776 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -327.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951364 (E_RNA) where: Base-Base interactions energy: -229.754 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.916 local terms energy: -97.281093 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -306.747139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.747139 (E_RNA) where: Base-Base interactions energy: -216.317 where: short stacking energy: -81.142 Base-Backbone interact. energy: -0.593 local terms energy: -89.836252 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.304 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -317.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.207371 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.645 local terms energy: -94.945236 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -8.860 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -310.115516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.115516 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.225 local terms energy: -85.755499 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -5.683 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -259.518483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.518483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.518483 (E_RNA) where: Base-Base interactions energy: -175.264 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.100 local terms energy: -84.154948 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -105.261699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261699 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.188 local terms energy: -61.135065 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -346.137254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137254 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.082 local terms energy: -99.488093 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.577 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -344.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.785832 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.002 local terms energy: -107.854471 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.856 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -335.296563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.296563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.296563 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.000 local terms energy: -104.563531 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -32.738 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: 320 Temperature: 1.050000 Total energy: -330.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.436516 (E_RNA) where: Base-Base interactions energy: -224.004 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.029 local terms energy: -106.403980 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -318.655107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.655107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.655107 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.350 local terms energy: -101.103361 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -19.164 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -323.536262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.536262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.536262 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.163 local terms energy: -94.653016 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -30.199 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -315.313085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313085 (E_RNA) where: Base-Base interactions energy: -218.484 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.983 local terms energy: -95.846199 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.419 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -312.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.032332 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.027 local terms energy: -88.186849 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -298.253251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.253251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.253251 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -83.864 Base-Backbone interact. energy: 0.183 local terms energy: -83.714409 where: bonds (distance) C4'-P energy: -6.260 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -102.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467072 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -30.918 Base-Backbone interact. energy: 0.010 local terms energy: -62.298834 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -348.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.482133 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.479 local terms energy: -105.143772 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -340.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582655 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -98.608 Base-Backbone interact. energy: -0.370 local terms energy: -104.701418 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -27.600 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -344.028033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.028033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.028033 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.002 local terms energy: -98.002459 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -329.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841104 (E_RNA) where: Base-Base interactions energy: -230.295 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.129 local terms energy: -99.417530 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -26.843 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -325.854275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.854275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.854275 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.138 local terms energy: -93.728617 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -315.018899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.018899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.018899 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.716 local terms energy: -90.997819 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -326.656871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656871 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -101.821 Base-Backbone interact. energy: -0.123 local terms energy: -102.746056 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -304.121836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.121836 (E_RNA) where: Base-Base interactions energy: -227.738 where: short stacking energy: -90.876 Base-Backbone interact. energy: 1.318 local terms energy: -77.702238 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -303.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.281913 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.290 local terms energy: -86.125244 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -105.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251729 (E_RNA) where: Base-Base interactions energy: -49.894 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.175 local terms energy: -55.181928 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -338.061156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.061156 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.789 local terms energy: -104.041440 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -30.658 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -342.749547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.749547 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -102.334 Base-Backbone interact. energy: -1.218 local terms energy: -106.518674 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -337.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.022696 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.118 local terms energy: -101.282792 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -322.268947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.268947 (E_RNA) where: Base-Base interactions energy: -222.340 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.379 local terms energy: -99.549423 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -321.720094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.720094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.720094 (E_RNA) where: Base-Base interactions energy: -218.089 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.105 local terms energy: -103.525938 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -327.717065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717065 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.002 local terms energy: -100.595544 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -311.843077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.843077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.843077 (E_RNA) where: Base-Base interactions energy: -224.165 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.174 local terms energy: -87.504760 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -28.887 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -308.450854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.450854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.450854 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -91.236 Base-Backbone interact. energy: 0.036 local terms energy: -87.029312 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -277.887646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.887646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.887646 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.797 local terms energy: -80.529830 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -106.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652252 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -23.426 Base-Backbone interact. energy: -0.134 local terms energy: -75.723727 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -5.188 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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -342.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.924473 (E_RNA) where: Base-Base interactions energy: -236.835 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.162 local terms energy: -105.926837 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -348.079212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079212 (E_RNA) where: Base-Base interactions energy: -234.505 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.376 local terms energy: -113.198954 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -338.623911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.623911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.623911 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.561 local terms energy: -95.516782 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -336.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.308014 (E_RNA) where: Base-Base interactions energy: -227.394 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.286 local terms energy: -108.628101 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -32.477 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -322.237211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.237211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.237211 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.010 local terms energy: -91.305339 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -332.040532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.040532 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.051 local terms energy: -97.593361 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.488 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -310.536892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.536892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536892 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -84.177 Base-Backbone interact. energy: -0.106 local terms energy: -89.109960 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.758 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -310.251484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.251484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.251484 (E_RNA) where: Base-Base interactions energy: -227.895 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.194 local terms energy: -82.162944 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -296.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696295 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.293 local terms energy: -82.941175 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -95.652462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.652462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.652462 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.447 local terms energy: -56.032198 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -11.759 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -344.241918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241918 (E_RNA) where: Base-Base interactions energy: -243.574 where: short stacking energy: -107.641 Base-Backbone interact. energy: 0.053 local terms energy: -100.721201 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -345.161729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161729 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.024 local terms energy: -108.963117 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -338.629697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.629697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.629697 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.590 local terms energy: -100.403501 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -321.269312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269312 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.049 local terms energy: -99.475893 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -333.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.581120 (E_RNA) where: Base-Base interactions energy: -230.129 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.619 local terms energy: -102.832828 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -30.971 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -330.423895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.423895 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.006 local terms energy: -103.813408 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -30.462 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -313.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.866040 (E_RNA) where: Base-Base interactions energy: -232.049 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.095 local terms energy: -81.722403 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -26.087 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -297.864425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.864425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.864425 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.009 local terms energy: -88.153733 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -285.739747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739747 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.046 local terms energy: -80.420698 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.961 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -99.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.081413 (E_RNA) where: Base-Base interactions energy: -38.127 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.815 local terms energy: -60.139835 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -348.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.762667 (E_RNA) where: Base-Base interactions energy: -244.495 where: short stacking energy: -103.305 Base-Backbone interact. energy: -0.005 local terms energy: -104.262675 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.145 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -343.421659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.421659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421659 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.007 local terms energy: -102.508230 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -28.542 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -332.021220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.021220 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.003 local terms energy: -99.323777 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -17.839 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -331.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010063 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.102 local terms energy: -97.788435 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -27.500 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -326.552958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.552958 (E_RNA) where: Base-Base interactions energy: -234.876 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.001 local terms energy: -91.676101 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -322.705891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705891 (E_RNA) where: Base-Base interactions energy: -229.628 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.116 local terms energy: -92.961703 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -315.955540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.955540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.955540 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.148 local terms energy: -82.980249 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -298.670976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.670976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670976 (E_RNA) where: Base-Base interactions energy: -212.817 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.220 local terms energy: -85.633452 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -298.748611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.748611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.748611 (E_RNA) where: Base-Base interactions energy: -206.236 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.199 local terms energy: -92.313759 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -29.385 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -173.781010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.781010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.781010 (E_RNA) where: Base-Base interactions energy: -106.054 where: short stacking energy: -59.071 Base-Backbone interact. energy: 0.019 local terms energy: -67.746771 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -340.350643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.350643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.350643 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.007 local terms energy: -102.736171 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -27.403 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -348.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.063477 (E_RNA) where: Base-Base interactions energy: -243.336 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.188 local terms energy: -104.539356 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -26.834 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -332.506492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.506492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.506492 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.612 local terms energy: -94.451551 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -325.057620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057620 (E_RNA) where: Base-Base interactions energy: -229.959 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.609 local terms energy: -94.490213 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -24.939 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -319.568376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.568376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.568376 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -84.310 Base-Backbone interact. energy: 0.693 local terms energy: -91.316537 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -321.995726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995726 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.349 local terms energy: -90.928752 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -306.916355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916355 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.624 local terms energy: -75.381587 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -22.878 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: 326 Temperature: 1.250000 Total energy: -307.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.855581 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.001 local terms energy: -92.136136 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -12.020 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -298.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.283649 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -89.881 Base-Backbone interact. energy: 0.252 local terms energy: -82.822733 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -23.250 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: 326 Temperature: 1.350000 Total energy: -170.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.931078 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -56.006 Base-Backbone interact. energy: -0.088 local terms energy: -63.999438 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -347.546722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.546722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.546722 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.063 local terms energy: -100.239391 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -336.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.031536 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.045 local terms energy: -102.241571 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -333.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686419 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -105.885 Base-Backbone interact. energy: 1.075 local terms energy: -96.939869 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -27.518 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -329.572313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.572313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.572313 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.153 local terms energy: -99.291805 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.692 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -322.708893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.708893 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.048 local terms energy: -96.931853 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -314.654373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.654373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.654373 (E_RNA) where: Base-Base interactions energy: -222.406 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.365 local terms energy: -91.882999 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -327.332976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332976 (E_RNA) where: Base-Base interactions energy: -224.287 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.288 local terms energy: -102.757519 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -10.742 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -305.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.902903 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.216 local terms energy: -82.358063 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -294.319199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.319199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.319199 (E_RNA) where: Base-Base interactions energy: -208.888 where: short stacking energy: -81.363 Base-Backbone interact. energy: -0.038 local terms energy: -85.394082 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.099 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -174.716068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.716068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.716068 (E_RNA) where: Base-Base interactions energy: -109.426 where: short stacking energy: -58.573 Base-Backbone interact. energy: 0.764 local terms energy: -66.053423 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.297 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: 328 Temperature: 0.900000 Total energy: -345.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.936368 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.019 local terms energy: -106.043615 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -340.970369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.970369 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.755 local terms energy: -107.322483 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -16.119 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -345.012615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.012615 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.001 local terms energy: -108.025378 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -329.029292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.029292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029292 (E_RNA) where: Base-Base interactions energy: -230.607 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.281 local terms energy: -98.141067 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.584 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -324.820556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.820556 (E_RNA) where: Base-Base interactions energy: -224.651 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.154 local terms energy: -100.015292 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -30.112 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -325.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082459 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -102.623 Base-Backbone interact. energy: -0.008 local terms energy: -98.552057 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -316.131453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.131453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.131453 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.592 local terms energy: -94.205789 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -322.020926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.020926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.020926 (E_RNA) where: Base-Base interactions energy: -227.171 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.007 local terms energy: -94.843490 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -11.738 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -301.074494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.074494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.074494 (E_RNA) where: Base-Base interactions energy: -201.606 where: short stacking energy: -92.483 Base-Backbone interact. energy: -0.002 local terms energy: -99.466690 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -27.624 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -175.880605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.880605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.880605 (E_RNA) where: Base-Base interactions energy: -97.505 where: short stacking energy: -53.300 Base-Backbone interact. energy: 1.758 local terms energy: -80.133277 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -350.871800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.871800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.871800 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.041 local terms energy: -110.853308 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -348.332731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.332731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.332731 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.179 local terms energy: -111.107717 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -339.304106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.304106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.304106 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -99.630 Base-Backbone interact. energy: 0.043 local terms energy: -100.983572 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -333.686359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686359 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.093 local terms energy: -103.173646 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -317.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.075045 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.090 local terms energy: -104.178675 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -322.696734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.696734 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.106 local terms energy: -92.954451 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -312.299171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.299171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.299171 (E_RNA) where: Base-Base interactions energy: -217.462 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.269 local terms energy: -94.568430 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -313.690217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.690217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.690217 (E_RNA) where: Base-Base interactions energy: -214.805 where: short stacking energy: -95.456 Base-Backbone interact. energy: -2.087 local terms energy: -96.798802 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -305.127712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.127712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.127712 (E_RNA) where: Base-Base interactions energy: -219.990 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.739 local terms energy: -84.399044 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -24.294 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -180.585485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.585485 (E_RNA) where: Base-Base interactions energy: -112.107 where: short stacking energy: -56.675 Base-Backbone interact. energy: 0.664 local terms energy: -69.142728 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -347.156312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156312 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.034 local terms energy: -103.976268 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -343.725126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725126 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -108.045 Base-Backbone interact. energy: -1.039 local terms energy: -102.813382 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -331.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.952488 (E_RNA) where: Base-Base interactions energy: -226.328 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.320 local terms energy: -105.304772 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -332.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390562 (E_RNA) where: Base-Base interactions energy: -235.434 where: short stacking energy: -97.079 Base-Backbone interact. energy: -1.014 local terms energy: -95.942613 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -331.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.235844 (E_RNA) where: Base-Base interactions energy: -242.624 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.237 local terms energy: -88.375103 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -25.128 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -313.282558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282558 (E_RNA) where: Base-Base interactions energy: -220.241 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.502 local terms energy: -92.538721 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -317.936376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936376 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.783 local terms energy: -96.627825 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.585 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -305.862533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862533 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -91.908 Base-Backbone interact. energy: 0.239 local terms energy: -80.844989 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -25.624 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -307.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887337 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -89.458 Base-Backbone interact. energy: 0.466 local terms energy: -98.693500 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -156.170987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.170987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.170987 (E_RNA) where: Base-Base interactions energy: -91.908 where: short stacking energy: -41.445 Base-Backbone interact. energy: -0.268 local terms energy: -63.994426 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -354.045779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.045779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045779 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -102.773 Base-Backbone interact. energy: -1.928 local terms energy: -110.772934 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -346.114394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.114394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.114394 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.016 local terms energy: -102.362009 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -330.803064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.803064 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.051 local terms energy: -98.421147 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -331.834125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834125 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.052 local terms energy: -102.272543 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -31.983 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -319.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.426952 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -100.291 Base-Backbone interact. energy: -1.470 local terms energy: -92.120009 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -317.421764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421764 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.231 local terms energy: -98.119887 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -309.874193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874193 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.695 local terms energy: -91.632979 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -322.006352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.006352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.006352 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -94.970 Base-Backbone interact. energy: 0.726 local terms energy: -103.213586 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.227 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -298.068568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.068568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068568 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.043 local terms energy: -88.664503 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -12.496 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -175.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.330668 (E_RNA) where: Base-Base interactions energy: -96.945 where: short stacking energy: -51.129 Base-Backbone interact. energy: -0.892 local terms energy: -77.493630 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -8.182 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -349.506057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.506057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.506057 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -105.477 Base-Backbone interact. energy: -1.520 local terms energy: -105.860129 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -345.313422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.313422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.313422 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -104.423 Base-Backbone interact. energy: -0.334 local terms energy: -109.081396 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -29.008 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -332.250309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.250309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.250309 (E_RNA) where: Base-Base interactions energy: -233.648 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.022 local terms energy: -98.580076 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.462 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -325.731938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.731938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.731938 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.132 local terms energy: -95.171526 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.350 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -323.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972289 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.851 local terms energy: -95.410964 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -329.902763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.902763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.902763 (E_RNA) where: Base-Base interactions energy: -229.018 where: short stacking energy: -93.670 Base-Backbone interact. energy: 0.380 local terms energy: -101.264162 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -315.830986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.830986 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -88.005 Base-Backbone interact. energy: 1.126 local terms energy: -91.487596 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -303.515404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.515404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.515404 (E_RNA) where: Base-Base interactions energy: -215.583 where: short stacking energy: -93.365 Base-Backbone interact. energy: -0.019 local terms energy: -87.913384 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -14.654 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -309.555643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.555643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.555643 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.285 local terms energy: -89.073964 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -178.257350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257350 (E_RNA) where: Base-Base interactions energy: -106.888 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.284 local terms energy: -71.084864 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -345.370199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.370199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.370199 (E_RNA) where: Base-Base interactions energy: -234.266 where: short stacking energy: -101.723 Base-Backbone interact. energy: -3.102 local terms energy: -108.002496 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -31.574 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -336.506581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506581 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -97.477 Base-Backbone interact. energy: 0.457 local terms energy: -95.506293 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -27.147 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -330.714658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.714658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714658 (E_RNA) where: Base-Base interactions energy: -226.983 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.024 local terms energy: -103.707719 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.502 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -328.396336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.396336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.396336 (E_RNA) where: Base-Base interactions energy: -231.547 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.273 local terms energy: -96.575564 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -9.653 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -335.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.911434 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.041 local terms energy: -98.859827 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -27.535 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -323.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.441597 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.008 local terms energy: -97.790738 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -316.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.788749 (E_RNA) where: Base-Base interactions energy: -223.482 where: short stacking energy: -92.057 Base-Backbone interact. energy: 0.877 local terms energy: -94.184044 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -28.006 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -303.006724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.006724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.006724 (E_RNA) where: Base-Base interactions energy: -217.748 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.104 local terms energy: -85.154128 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -21.540 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -298.767371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767371 (E_RNA) where: Base-Base interactions energy: -212.001 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.550 local terms energy: -86.216982 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -186.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.120190 (E_RNA) where: Base-Base interactions energy: -106.867 where: short stacking energy: -55.894 Base-Backbone interact. energy: 0.775 local terms energy: -80.028411 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -338.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.954061 (E_RNA) where: Base-Base interactions energy: -242.292 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.046 local terms energy: -96.616372 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -351.071786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.071786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.071786 (E_RNA) where: Base-Base interactions energy: -243.288 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.697 local terms energy: -107.086072 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -332.706993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706993 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.003 local terms energy: -100.639539 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -327.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.871583 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.213 local terms energy: -87.421675 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.747 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -344.123143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.123143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.123143 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.020 local terms energy: -106.130888 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -316.605915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605915 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.069 local terms energy: -99.468750 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -315.885527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.885527 (E_RNA) where: Base-Base interactions energy: -224.976 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.025 local terms energy: -90.883819 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -315.269111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.269111 (E_RNA) where: Base-Base interactions energy: -230.734 where: short stacking energy: -84.712 Base-Backbone interact. energy: -0.161 local terms energy: -84.373968 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -304.654801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.654801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654801 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.078 local terms energy: -81.447647 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -22.270 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: 334 Temperature: 1.350000 Total energy: -156.413140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.413140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.413140 (E_RNA) where: Base-Base interactions energy: -87.564 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.141 local terms energy: -68.708631 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -338.522667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522667 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.229 local terms energy: -90.189084 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -339.940366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.940366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940366 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -105.805 Base-Backbone interact. energy: -0.167 local terms energy: -107.670150 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -336.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047054 (E_RNA) where: Base-Base interactions energy: -235.028 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.908 local terms energy: -100.110567 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -335.036257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036257 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.356 local terms energy: -101.111178 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -16.512 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -319.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.155142 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.282 local terms energy: -92.880355 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -317.461950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.461950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.461950 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.135 local terms energy: -95.971027 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -314.480329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.480329 (E_RNA) where: Base-Base interactions energy: -215.830 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.454 local terms energy: -98.195584 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -27.719 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -301.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.304665 (E_RNA) where: Base-Base interactions energy: -211.275 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.007 local terms energy: -90.022040 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -300.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.270192 (E_RNA) where: Base-Base interactions energy: -212.316 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.671 local terms energy: -87.283231 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -95.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.476209 (E_RNA) where: Base-Base interactions energy: -31.826 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.328 local terms energy: -63.321988 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -12.600 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -346.427934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427934 (E_RNA) where: Base-Base interactions energy: -239.474 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.610 local terms energy: -106.343766 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -348.760452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760452 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.116 local terms energy: -99.279534 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -339.136572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.136572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.136572 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.009 local terms energy: -107.909198 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -30.639 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -327.658073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.658073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.658073 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.007 local terms energy: -90.452644 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -328.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.207852 (E_RNA) where: Base-Base interactions energy: -230.021 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.039 local terms energy: -98.147333 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -310.959385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.959385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.959385 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.055 local terms energy: -95.337010 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -301.029521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029521 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.010 local terms energy: -94.379382 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -306.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.118845 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.159 local terms energy: -93.555182 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -268.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930825 (E_RNA) where: Base-Base interactions energy: -187.882 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.571 local terms energy: -80.477021 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -98.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.599299 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -39.440 Base-Backbone interact. energy: -0.090 local terms energy: -55.527751 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -340.418380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418380 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.393 local terms energy: -103.593936 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -29.735 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -345.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816072 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.012 local terms energy: -107.120067 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -30.008 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -337.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.825888 (E_RNA) where: Base-Base interactions energy: -237.650 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.065 local terms energy: -100.110082 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -319.708966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.708966 (E_RNA) where: Base-Base interactions energy: -231.162 where: short stacking energy: -89.192 Base-Backbone interact. energy: -1.182 local terms energy: -87.365356 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -316.259599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.259599 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.128 local terms energy: -84.332023 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -305.787551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.787551 (E_RNA) where: Base-Base interactions energy: -216.900 where: short stacking energy: -94.749 Base-Backbone interact. energy: -0.002 local terms energy: -88.885625 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.814 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -324.464442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464442 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.053 local terms energy: -91.332301 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -315.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668575 (E_RNA) where: Base-Base interactions energy: -219.913 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.002 local terms energy: -95.753684 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -27.430 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -274.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.751962 (E_RNA) where: Base-Base interactions energy: -190.678 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.195 local terms energy: -83.878824 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -106.779880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.779880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.779880 (E_RNA) where: Base-Base interactions energy: -39.276 where: short stacking energy: -38.061 Base-Backbone interact. energy: -0.910 local terms energy: -66.593378 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -3.470 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -350.608403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608403 (E_RNA) where: Base-Base interactions energy: -240.272 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.588 local terms energy: -109.748362 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.158 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -339.291237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.291237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.291237 (E_RNA) where: Base-Base interactions energy: -233.517 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.286 local terms energy: -105.487879 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -326.351604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.351604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.351604 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.149 local terms energy: -98.015232 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -338.909714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909714 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.100 local terms energy: -102.948387 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -12.935 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -319.886691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.886691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.886691 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.001 local terms energy: -91.785192 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -28.770 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -310.999865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.999865 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.002 local terms energy: -95.105746 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -319.497836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.497836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.497836 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.018 local terms energy: -95.459357 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -33.208 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: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -307.130237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.130237 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.179 local terms energy: -96.153773 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -279.764881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764881 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.068 local terms energy: -70.756127 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -106.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.565671 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -40.278 Base-Backbone interact. energy: -0.165 local terms energy: -63.658994 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -346.397314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397314 (E_RNA) where: Base-Base interactions energy: -241.550 where: short stacking energy: -107.951 Base-Backbone interact. energy: 0.539 local terms energy: -105.386605 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -340.861790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861790 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.234 local terms energy: -98.869121 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -335.134467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134467 (E_RNA) where: Base-Base interactions energy: -230.633 where: short stacking energy: -100.801 Base-Backbone interact. energy: -1.068 local terms energy: -103.433232 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -334.183774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.183774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.183774 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.001 local terms energy: -97.439631 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -324.431186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.431186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431186 (E_RNA) where: Base-Base interactions energy: -221.015 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.792 local terms energy: -102.624064 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -322.151611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151611 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.084 local terms energy: -88.853310 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.671 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -323.863150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863150 (E_RNA) where: Base-Base interactions energy: -227.692 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.029 local terms energy: -96.142171 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.938 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -307.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801987 (E_RNA) where: Base-Base interactions energy: -217.362 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.281 local terms energy: -90.158895 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -275.668113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.668113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.668113 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.292 local terms energy: -78.060304 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -92.075708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.075708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.075708 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.190 local terms energy: -59.353642 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.936 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -345.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518940 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.174 local terms energy: -106.873668 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -336.250773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.250773 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -89.142 Base-Backbone interact. energy: -1.507 local terms energy: -96.304082 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.306 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -341.804770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.804770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.804770 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.093 local terms energy: -108.141516 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -331.528845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.528845 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.700 local terms energy: -88.637542 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -333.762769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.762769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762769 (E_RNA) where: Base-Base interactions energy: -237.672 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.091 local terms energy: -95.999498 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -319.949848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949848 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.087 local terms energy: -98.060718 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -25.410 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: 340 Temperature: 1.200000 Total energy: -316.999814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.999814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.999814 (E_RNA) where: Base-Base interactions energy: -223.085 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.169 local terms energy: -93.746052 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -17.619 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -315.860424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.860424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.860424 (E_RNA) where: Base-Base interactions energy: -221.969 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.077 local terms energy: -93.814309 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -22.318 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -288.494563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.494563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.494563 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -85.777 Base-Backbone interact. energy: -1.147 local terms energy: -76.506294 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -18.651 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -100.356337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.356337 (E_RNA) where: Base-Base interactions energy: -43.628 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.344 local terms energy: -56.384094 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -348.991863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.991863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.991863 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.002 local terms energy: -108.542941 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -338.520936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.520936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520936 (E_RNA) where: Base-Base interactions energy: -235.577 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.007 local terms energy: -102.937099 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.940 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -338.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.168018 (E_RNA) where: Base-Base interactions energy: -236.975 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.091 local terms energy: -101.102473 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -333.954820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.954820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.954820 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -92.639 Base-Backbone interact. energy: 0.122 local terms energy: -95.986865 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -318.899198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.899198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.899198 (E_RNA) where: Base-Base interactions energy: -226.032 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.244 local terms energy: -92.623287 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -11.201 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -317.426522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426522 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.673 local terms energy: -93.092434 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -26.976 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -323.757906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.757906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.757906 (E_RNA) where: Base-Base interactions energy: -215.038 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.035 local terms energy: -108.684921 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.048 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -301.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.736500 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.899 local terms energy: -87.938828 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -303.118425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.118425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.118425 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.485 local terms energy: -84.506832 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -84.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.946941 (E_RNA) where: Base-Base interactions energy: -29.993 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.324 local terms energy: -54.630529 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -343.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570449 (E_RNA) where: Base-Base interactions energy: -238.874 where: short stacking energy: -106.161 Base-Backbone interact. energy: -2.108 local terms energy: -102.588171 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -31.005 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -346.388086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388086 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.001 local terms energy: -101.688611 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -333.602308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.602308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.602308 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -102.703 Base-Backbone interact. energy: -1.094 local terms energy: -100.379679 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.531 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -335.585320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.585320 (E_RNA) where: Base-Base interactions energy: -245.202 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.231 local terms energy: -90.153106 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -327.233157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233157 (E_RNA) where: Base-Base interactions energy: -231.021 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.002 local terms energy: -96.210694 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -307.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152865 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.021 local terms energy: -90.518867 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -319.194013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.194013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.194013 (E_RNA) where: Base-Base interactions energy: -220.349 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.050 local terms energy: -98.794302 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -27.437 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -270.438995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.438995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.438995 (E_RNA) where: Base-Base interactions energy: -189.814 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.272 local terms energy: -80.352580 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -280.670019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.670019 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.349 local terms energy: -75.732186 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -107.704597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.704597 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.108 local terms energy: -68.732068 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -353.400804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.400804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.400804 (E_RNA) where: Base-Base interactions energy: -239.593 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.007 local terms energy: -113.800677 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -31.547 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -340.431452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.431452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.431452 (E_RNA) where: Base-Base interactions energy: -236.023 where: short stacking energy: -111.351 Base-Backbone interact. energy: 0.247 local terms energy: -104.654647 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -32.264 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: 343 Temperature: 1.000000 Total energy: -339.084773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.084773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.084773 (E_RNA) where: Base-Base interactions energy: -243.082 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.027 local terms energy: -95.976601 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -331.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956621 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.753 local terms energy: -98.824440 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -324.818826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.818826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.818826 (E_RNA) where: Base-Base interactions energy: -230.220 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.151 local terms energy: -94.448238 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -21.785 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -318.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.018768 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.134 local terms energy: -94.919446 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -306.507581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507581 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.638 local terms energy: -90.317269 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -265.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.409228 (E_RNA) where: Base-Base interactions energy: -189.698 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.640 local terms energy: -75.071793 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -276.062730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062730 (E_RNA) where: Base-Base interactions energy: -188.576 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.115 local terms energy: -87.371238 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -93.723798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.723798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.723798 (E_RNA) where: Base-Base interactions energy: -23.132 where: short stacking energy: -25.232 Base-Backbone interact. energy: -1.108 local terms energy: -69.483827 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -349.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572826 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.441 local terms energy: -110.262337 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.746 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -346.616006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.616006 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.036 local terms energy: -102.668903 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -336.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.747126 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.001 local terms energy: -104.252521 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -331.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985421 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.245 local terms energy: -100.042451 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -318.034431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034431 (E_RNA) where: Base-Base interactions energy: -227.403 where: short stacking energy: -91.651 Base-Backbone interact. energy: 0.979 local terms energy: -91.610186 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.693 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -314.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.901506 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.063 local terms energy: -94.904520 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -308.485362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.485362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.485362 (E_RNA) where: Base-Base interactions energy: -219.094 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.560 local terms energy: -88.831979 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -304.232414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.232414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.232414 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.011 local terms energy: -89.349974 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -23.742 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -263.548139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.548139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548139 (E_RNA) where: Base-Base interactions energy: -182.363 where: short stacking energy: -71.947 Base-Backbone interact. energy: 0.371 local terms energy: -81.555969 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -16.688 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: 344 Temperature: 1.350000 Total energy: -94.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.072595 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.205 local terms energy: -54.198113 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -344.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579046 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.003 local terms energy: -106.288406 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -32.826 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -353.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.151235 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -104.940 Base-Backbone interact. energy: -1.428 local terms energy: -108.686965 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -31.934 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -338.771665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.771665 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.002 local terms energy: -101.508490 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.649 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -332.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.189544 (E_RNA) where: Base-Base interactions energy: -243.836 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.067 local terms energy: -88.286941 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.570 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -328.419064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.419064 (E_RNA) where: Base-Base interactions energy: -231.215 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.006 local terms energy: -97.198094 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -325.841230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841230 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.223 local terms energy: -98.520182 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -310.535301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.535301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.535301 (E_RNA) where: Base-Base interactions energy: -210.078 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.144 local terms energy: -100.313502 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -11.158 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -312.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.000683 (E_RNA) where: Base-Base interactions energy: -218.577 where: short stacking energy: -92.424 Base-Backbone interact. energy: -0.553 local terms energy: -92.869808 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -29.923 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -242.217975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.217975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.217975 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -69.251 Base-Backbone interact. energy: 0.173 local terms energy: -79.365703 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -90.705156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.705156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.705156 (E_RNA) where: Base-Base interactions energy: -22.621 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.384 local terms energy: -67.699916 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -355.457324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.457324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.457324 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.009 local terms energy: -115.226072 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.407 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -343.256955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256955 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.249 local terms energy: -101.371847 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -339.681699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.681699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.681699 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.045 local terms energy: -103.876224 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -339.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732392 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.062 local terms energy: -106.035247 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -321.856952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.856952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.856952 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -100.041 Base-Backbone interact. energy: -1.144 local terms energy: -88.080494 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.246 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -316.457167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.457167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.457167 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.373 local terms energy: -96.570533 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -320.137625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.137625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137625 (E_RNA) where: Base-Base interactions energy: -225.070 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.002 local terms energy: -95.065911 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -302.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.217229 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.146 local terms energy: -86.290859 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -261.650285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650285 (E_RNA) where: Base-Base interactions energy: -186.589 where: short stacking energy: -68.624 Base-Backbone interact. energy: 1.066 local terms energy: -76.127489 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -108.122177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.122177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.122177 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -30.654 Base-Backbone interact. energy: 1.094 local terms energy: -59.638922 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -349.358829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358829 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.399 local terms energy: -101.800976 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -339.278536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.278536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.278536 (E_RNA) where: Base-Base interactions energy: -235.203 where: short stacking energy: -91.489 Base-Backbone interact. energy: -1.172 local terms energy: -102.903513 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -341.852086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.852086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852086 (E_RNA) where: Base-Base interactions energy: -241.028 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.333 local terms energy: -100.491682 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -331.459119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.459119 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -98.637 Base-Backbone interact. energy: 1.289 local terms energy: -101.226504 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.034 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -329.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.380941 (E_RNA) where: Base-Base interactions energy: -222.308 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.000 local terms energy: -107.072245 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -29.207 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -320.037440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.037440 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.128 local terms energy: -91.097846 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -28.135 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -315.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.489641 (E_RNA) where: Base-Base interactions energy: -214.303 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.046 local terms energy: -101.141271 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -14.366 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -304.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.035354 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -94.658 Base-Backbone interact. energy: -0.308 local terms energy: -90.137394 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -27.105 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -308.121790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.121790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.121790 (E_RNA) where: Base-Base interactions energy: -214.081 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.587 local terms energy: -93.452972 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -15.693 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -89.958209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.958209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.958209 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -22.320 Base-Backbone interact. energy: -0.262 local terms energy: -59.958593 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -347.676374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676374 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -99.628 Base-Backbone interact. energy: -1.218 local terms energy: -100.411771 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -26.752 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -342.241597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.241597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.241597 (E_RNA) where: Base-Base interactions energy: -235.457 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.027 local terms energy: -106.757079 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.635 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: 348 Temperature: 1.000000 Total energy: -332.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.142091 (E_RNA) where: Base-Base interactions energy: -233.948 where: short stacking energy: -101.342 Base-Backbone interact. energy: 0.542 local terms energy: -98.736192 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -318.951517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.951517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.951517 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.004 local terms energy: -101.868606 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.213 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -328.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.509562 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.003 local terms energy: -99.064854 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -28.967 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -319.357944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.357944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.357944 (E_RNA) where: Base-Base interactions energy: -222.795 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.506 local terms energy: -96.057538 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.265 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -320.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504115 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.118 local terms energy: -95.277772 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -320.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.173993 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -94.086 Base-Backbone interact. energy: -1.564 local terms energy: -98.382968 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -28.995 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -297.605506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.605506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.605506 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.827 local terms energy: -90.349177 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -8.340 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -98.534471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.534471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534471 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -30.900 Base-Backbone interact. energy: -0.147 local terms energy: -57.487268 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -347.307629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.307629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.307629 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -93.532 Base-Backbone interact. energy: -0.223 local terms energy: -99.927607 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.464 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -349.565412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.565412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565412 (E_RNA) where: Base-Base interactions energy: -244.095 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.005 local terms energy: -105.465610 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -32.459 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -334.484856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.484856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.484856 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.602 local terms energy: -103.345704 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -29.167 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -325.066093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.066093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.066093 (E_RNA) where: Base-Base interactions energy: -221.517 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.098 local terms energy: -103.451255 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -318.536720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.536720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.536720 (E_RNA) where: Base-Base interactions energy: -226.843 where: short stacking energy: -94.036 Base-Backbone interact. energy: 2.417 local terms energy: -94.110159 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -314.712351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.712351 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.119 local terms energy: -99.533164 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -28.047 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -318.721066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.721066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.721066 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.189 local terms energy: -97.719893 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -25.263 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -305.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.270680 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.198 local terms energy: -100.428445 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -307.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.203927 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.115 local terms energy: -98.651773 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -29.143 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.246250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.246250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.246250 (E_RNA) where: Base-Base interactions energy: -71.197 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.066 local terms energy: -60.983385 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -347.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.715480 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.026 local terms energy: -103.374486 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.592 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: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -340.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.780858 (E_RNA) where: Base-Base interactions energy: -242.804 where: short stacking energy: -96.653 Base-Backbone interact. energy: -1.287 local terms energy: -96.690471 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -23.338 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -337.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.454023 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -99.795 Base-Backbone interact. energy: -1.118 local terms energy: -104.847972 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -333.723912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.723912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.723912 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.569 local terms energy: -96.841663 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -325.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183393 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.486 local terms energy: -92.428448 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -321.931047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.931047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.931047 (E_RNA) where: Base-Base interactions energy: -222.889 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.122 local terms energy: -98.920943 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -301.020928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.020928 (E_RNA) where: Base-Base interactions energy: -210.673 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.091 local terms energy: -90.256561 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -26.623 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -311.690378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.690378 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.575 local terms energy: -85.098579 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -8.406 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -307.650525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.650525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.650525 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.128 local terms energy: -95.825910 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.786 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -100.572195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.572195 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.289 local terms energy: -67.185133 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -346.315755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.315755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.315755 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.133 local terms energy: -109.764819 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -27.852 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -340.960470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.960470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.960470 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -99.367 Base-Backbone interact. energy: -0.158 local terms energy: -99.179753 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -336.313884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.313884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.313884 (E_RNA) where: Base-Base interactions energy: -236.785 where: short stacking energy: -101.218 Base-Backbone interact. energy: 1.384 local terms energy: -100.912764 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.148 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -333.812813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812813 (E_RNA) where: Base-Base interactions energy: -230.932 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.277 local terms energy: -102.603888 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -323.199617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.199617 (E_RNA) where: Base-Base interactions energy: -231.545 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.065 local terms energy: -91.589241 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.092 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -326.052486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.052486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.052486 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.003 local terms energy: -97.928917 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -28.625 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -315.744453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.744453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.744453 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.178 local terms energy: -96.313087 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -314.337005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.337005 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.002 local terms energy: -101.704653 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -306.765427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.765427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765427 (E_RNA) where: Base-Base interactions energy: -210.384 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.306 local terms energy: -96.075968 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -97.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.008489 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -34.277 Base-Backbone interact. energy: 0.393 local terms energy: -49.787435 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -348.468801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.468801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.468801 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -108.608 Base-Backbone interact. energy: 0.754 local terms energy: -107.082942 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -348.905957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.905957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.905957 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.783 local terms energy: -101.359019 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.431 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -335.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313845 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.092 local terms energy: -99.653915 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -28.365 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -326.556607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.556607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.556607 (E_RNA) where: Base-Base interactions energy: -225.599 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.265 local terms energy: -100.693367 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -337.773989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.773989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.773989 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.000 local terms energy: -102.744183 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.591 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -324.189972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.189972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.189972 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -93.295 Base-Backbone interact. energy: 0.069 local terms energy: -107.236491 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -30.513 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: 352 Temperature: 1.200000 Total energy: -314.837482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.837482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.837482 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.000 local terms energy: -95.360887 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -302.913386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913386 (E_RNA) where: Base-Base interactions energy: -207.364 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.276 local terms energy: -95.273544 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -23.911 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -295.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.250181 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.056 local terms energy: -90.402793 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -106.337648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337648 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.525 local terms energy: -59.018399 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -0.746 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -347.568876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.568876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.568876 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.635 local terms energy: -106.410443 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -337.320303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320303 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.153 local terms energy: -94.952293 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -29.244 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -333.478644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.478644 (E_RNA) where: Base-Base interactions energy: -239.059 where: short stacking energy: -95.699 Base-Backbone interact. energy: -2.283 local terms energy: -92.136303 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -335.428323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.428323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428323 (E_RNA) where: Base-Base interactions energy: -228.667 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.474 local terms energy: -106.287133 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -325.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.442200 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.009 local terms energy: -95.972968 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -315.136504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.136504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.136504 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.005 local terms energy: -100.423746 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -316.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.633000 (E_RNA) where: Base-Base interactions energy: -224.917 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.155 local terms energy: -91.560420 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -22.070 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: 353 Temperature: 1.250000 Total energy: -309.642153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.642153 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.057 local terms energy: -94.888994 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -24.044 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -295.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.864332 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.123 local terms energy: -88.980391 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.019 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -103.503770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.503770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.503770 (E_RNA) where: Base-Base interactions energy: -43.290 where: short stacking energy: -31.131 Base-Backbone interact. energy: 0.115 local terms energy: -60.328217 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -343.025920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025920 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -96.401 Base-Backbone interact. energy: 0.362 local terms energy: -99.036619 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -348.151867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.151867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.151867 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.494 local terms energy: -96.627124 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -336.444932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.444932 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.056 local terms energy: -88.525183 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -337.992435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992435 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.037 local terms energy: -109.642425 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -28.917 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -335.134858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134858 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.384 local terms energy: -101.530844 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -315.809202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809202 (E_RNA) where: Base-Base interactions energy: -223.533 where: short stacking energy: -93.408 Base-Backbone interact. energy: -1.217 local terms energy: -91.058730 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -312.798712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.798712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.798712 (E_RNA) where: Base-Base interactions energy: -220.399 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.633 local terms energy: -91.766523 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -307.381362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381362 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -97.227 Base-Backbone interact. energy: -0.345 local terms energy: -87.236575 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -297.209395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209395 (E_RNA) where: Base-Base interactions energy: -202.720 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.202 local terms energy: -94.286726 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -107.358817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.358817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.358817 (E_RNA) where: Base-Base interactions energy: -40.435 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.124 local terms energy: -66.799810 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -1.229 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: 355 Temperature: 0.900000 Total energy: -349.997731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.997731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.997731 (E_RNA) where: Base-Base interactions energy: -242.751 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.801 local terms energy: -106.445639 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -336.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547635 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.084 local terms energy: -100.901388 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -25.007 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -338.298760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.298760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.298760 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.106 local terms energy: -93.712080 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -13.652 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -329.964033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.964033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964033 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -90.500 Base-Backbone interact. energy: 0.282 local terms energy: -97.877223 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -323.789002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.789002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.789002 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -98.257 Base-Backbone interact. energy: 0.017 local terms energy: -98.696819 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.310 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -316.704631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.704631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.704631 (E_RNA) where: Base-Base interactions energy: -224.078 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.284 local terms energy: -92.343047 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -295.815988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.815988 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.076 local terms energy: -90.145251 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -299.624159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.624159 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.003 local terms energy: -76.631620 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -263.730781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.730781 (E_RNA) where: Base-Base interactions energy: -184.820 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.198 local terms energy: -78.711877 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -18.478 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -96.422150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.422150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.422150 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.333 local terms energy: -59.340545 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: 2.198 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -348.407484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.407484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407484 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.790 local terms energy: -109.025157 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -341.712360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.712360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.712360 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.418 local terms energy: -98.055519 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -336.284010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284010 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.071 local terms energy: -97.145141 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -330.609722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.609722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.609722 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -95.523 Base-Backbone interact. energy: -1.078 local terms energy: -91.917579 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -319.877149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.877149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.877149 (E_RNA) where: Base-Base interactions energy: -220.083 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.012 local terms energy: -99.781776 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -28.216 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -308.743328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.743328 (E_RNA) where: Base-Base interactions energy: -215.404 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.548 local terms energy: -92.790861 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -25.726 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: 356 Temperature: 1.200000 Total energy: -324.949404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.949404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.949404 (E_RNA) where: Base-Base interactions energy: -223.980 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.539 local terms energy: -100.430220 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -284.961812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.961812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.961812 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -81.305 Base-Backbone interact. energy: 2.241 local terms energy: -79.584992 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.038 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -306.451497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.451497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.451497 (E_RNA) where: Base-Base interactions energy: -223.943 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.091 local terms energy: -82.417911 where: bonds (distance) C4'-P energy: -8.229 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.380 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -124.706190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.706190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.706190 (E_RNA) where: Base-Base interactions energy: -68.002 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.355 local terms energy: -56.349623 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.264 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -346.071923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.071923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071923 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.999 local terms energy: -104.548245 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -341.347146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.347146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.347146 (E_RNA) where: Base-Base interactions energy: -233.739 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.017 local terms energy: -107.591442 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -30.565 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -333.191843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191843 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.049 local terms energy: -94.915201 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -330.197330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.197330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.197330 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.234 local terms energy: -96.135266 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -330.923602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923602 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.397 local terms energy: -90.555980 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -320.167702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.167702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167702 (E_RNA) where: Base-Base interactions energy: -233.868 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.682 local terms energy: -85.618413 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -22.734 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -315.196659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.196659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.196659 (E_RNA) where: Base-Base interactions energy: -221.258 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.661 local terms energy: -93.278002 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -295.569317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.569317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569317 (E_RNA) where: Base-Base interactions energy: -204.278 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.184 local terms energy: -91.106913 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -277.270300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.270300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.270300 (E_RNA) where: Base-Base interactions energy: -189.268 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.008 local terms energy: -87.994502 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -163.639069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.639069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.639069 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.333 local terms energy: -60.499026 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -348.470333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.470333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.470333 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.132 local terms energy: -109.987670 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.929 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -338.457932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.457932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.457932 (E_RNA) where: Base-Base interactions energy: -234.880 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.677 local terms energy: -102.900587 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -334.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.276744 (E_RNA) where: Base-Base interactions energy: -234.508 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.126 local terms energy: -99.642605 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -24.238 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -331.947980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.947980 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.696 local terms energy: -96.385910 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.497 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -333.089992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.089992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089992 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.536 local terms energy: -94.178822 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -24.512 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -320.807876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.807876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.807876 (E_RNA) where: Base-Base interactions energy: -218.168 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.008 local terms energy: -102.631608 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -28.748 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: 358 Temperature: 1.200000 Total energy: -319.983307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.983307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983307 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.004 local terms energy: -86.016995 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -309.867336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.867336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.867336 (E_RNA) where: Base-Base interactions energy: -216.574 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.111 local terms energy: -93.181681 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -258.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.559858 (E_RNA) where: Base-Base interactions energy: -181.116 where: short stacking energy: -74.451 Base-Backbone interact. energy: -0.012 local terms energy: -77.432707 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -20.141 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -166.430585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.430585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.430585 (E_RNA) where: Base-Base interactions energy: -100.706 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.218 local terms energy: -65.506604 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -347.701074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.701074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.701074 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.003 local terms energy: -106.748549 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -336.722182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.722182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.722182 (E_RNA) where: Base-Base interactions energy: -235.167 where: short stacking energy: -102.924 Base-Backbone interact. energy: -0.395 local terms energy: -101.159975 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -30.368 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -336.402896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.402896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402896 (E_RNA) where: Base-Base interactions energy: -233.866 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.046 local terms energy: -102.489990 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.163 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -325.835545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.835545 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.195 local terms energy: -87.323211 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -327.384228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.384228 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.042 local terms energy: -97.547945 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.666 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -322.521599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.521599 (E_RNA) where: Base-Base interactions energy: -228.000 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.004 local terms energy: -94.517444 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -27.185 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -309.676164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.676164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.676164 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.003 local terms energy: -88.366591 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -28.921 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -311.165829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.165829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.165829 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.398 local terms energy: -91.980111 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.871 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -223.810490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.810490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.810490 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -64.747 Base-Backbone interact. energy: 1.265 local terms energy: -79.000086 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -149.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.517381 (E_RNA) where: Base-Base interactions energy: -85.487 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.167 local terms energy: -63.863562 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -1.302 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -347.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.238409 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -105.041 Base-Backbone interact. energy: 0.238 local terms energy: -105.521009 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -29.322 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -355.185021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.185021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.185021 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.300 local terms energy: -108.603456 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -29.744 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -333.606135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.606135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.606135 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -99.370 Base-Backbone interact. energy: 0.492 local terms energy: -96.376369 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -334.982965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.982965 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.018 local terms energy: -100.529919 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -329.180399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.180399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.180399 (E_RNA) where: Base-Base interactions energy: -230.108 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.216 local terms energy: -98.856413 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -323.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.318923 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.155 local terms energy: -96.583681 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -313.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208749 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.061 local terms energy: -85.960753 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -25.561 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -308.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.645340 (E_RNA) where: Base-Base interactions energy: -224.587 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.141 local terms energy: -83.917155 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -9.932 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -242.387717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.387717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.387717 (E_RNA) where: Base-Base interactions energy: -153.510 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.455 local terms energy: -88.422688 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -16.138 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -104.402583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.402583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.402583 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -38.046 Base-Backbone interact. energy: 2.248 local terms energy: -65.711011 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -347.575841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.575841 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.581 local terms energy: -102.784843 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.470 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -340.924046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.924046 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.005 local terms energy: -102.751368 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -336.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.242165 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.166 local terms energy: -102.334870 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -29.734 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -334.354293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.354293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.354293 (E_RNA) where: Base-Base interactions energy: -229.144 where: short stacking energy: -98.136 Base-Backbone interact. energy: -0.021 local terms energy: -105.189354 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -32.831 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -322.142430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.142430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.142430 (E_RNA) where: Base-Base interactions energy: -229.990 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.292 local terms energy: -91.860804 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -18.598 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -319.915282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915282 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -90.290 Base-Backbone interact. energy: -0.875 local terms energy: -104.829856 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -310.868368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.868368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868368 (E_RNA) where: Base-Base interactions energy: -222.001 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.070 local terms energy: -88.796515 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -302.116173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.116173 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.183 local terms energy: -72.167504 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -227.236888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.236888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.236888 (E_RNA) where: Base-Base interactions energy: -167.232 where: short stacking energy: -66.149 Base-Backbone interact. energy: 3.525 local terms energy: -63.529819 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -99.560296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.560296 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -42.447 Base-Backbone interact. energy: -0.155 local terms energy: -56.350099 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -345.915670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.915670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.915670 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.003 local terms energy: -107.984061 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.964 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -339.112851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.112851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.112851 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.049 local terms energy: -107.033708 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -333.281714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.281714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281714 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.128 local terms energy: -105.763905 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -335.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.427491 (E_RNA) where: Base-Base interactions energy: -236.510 where: short stacking energy: -103.550 Base-Backbone interact. energy: -0.002 local terms energy: -98.915773 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -322.460588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460588 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.152 local terms energy: -98.108993 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.300 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: 362 Temperature: 1.150000 Total energy: -317.907626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.907626 (E_RNA) where: Base-Base interactions energy: -231.177 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.344 local terms energy: -86.386789 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -22.231 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -308.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.577169 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.419 local terms energy: -77.459313 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -19.212 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -305.335767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335767 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -83.655 Base-Backbone interact. energy: -1.436 local terms energy: -88.623037 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -284.343003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.343003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.343003 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.202 local terms energy: -84.162255 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -19.622 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -101.301043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.301043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.301043 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -34.750 Base-Backbone interact. energy: -0.283 local terms energy: -61.014399 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -349.974161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974161 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.000 local terms energy: -105.512283 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -336.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.084868 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.380 local terms energy: -102.273113 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -331.706891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.706891 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.202 local terms energy: -103.200730 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.746 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -333.668287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.668287 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.200 local terms energy: -96.778708 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -323.308534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.308534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.308534 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.318 local terms energy: -93.550953 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -332.514139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514139 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.221 local terms energy: -94.251282 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.904 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -297.451887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.451887 (E_RNA) where: Base-Base interactions energy: -210.699 where: short stacking energy: -87.699 Base-Backbone interact. energy: 0.360 local terms energy: -87.112961 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -25.594 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -307.684304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.684304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.684304 (E_RNA) where: Base-Base interactions energy: -222.162 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.417 local terms energy: -85.105366 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -287.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.287520 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.105 local terms energy: -70.897029 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -94.364190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.364190 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -23.848 Base-Backbone interact. energy: -0.403 local terms energy: -57.443482 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -347.950300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.950300 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.003 local terms energy: -111.662655 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -31.464 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -343.029073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.029073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.029073 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.010 local terms energy: -106.152573 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -28.232 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -331.379029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379029 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.109 local terms energy: -100.441921 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -329.860049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.860049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.860049 (E_RNA) where: Base-Base interactions energy: -224.605 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.079 local terms energy: -105.176061 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.891 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -318.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993569 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -95.682 Base-Backbone interact. energy: -1.185 local terms energy: -92.777496 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.681 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -319.626912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.626912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.626912 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -97.660 Base-Backbone interact. energy: -0.647 local terms energy: -90.780791 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -25.857 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -311.682377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.682377 (E_RNA) where: Base-Base interactions energy: -221.658 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.983 local terms energy: -89.040997 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -309.090410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090410 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.281 local terms energy: -88.059363 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -291.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.044057 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -77.925 Base-Backbone interact. energy: 0.446 local terms energy: -81.803545 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -91.690267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.690267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.690267 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -34.095 Base-Backbone interact. energy: 1.649 local terms energy: -59.244568 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -348.518412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.518412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.518412 (E_RNA) where: Base-Base interactions energy: -239.125 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.518 local terms energy: -108.876008 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -31.888 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -337.573210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.573210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.573210 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.031 local terms energy: -104.416752 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -11.355 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -336.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305502 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.005 local terms energy: -99.265883 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -30.268 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -335.187995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187995 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -97.236 Base-Backbone interact. energy: -0.068 local terms energy: -105.929246 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -323.622991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.622991 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.116 local terms energy: -93.020489 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -330.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.327812 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.096 local terms energy: -94.820617 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -307.230500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.230500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.230500 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.389 local terms energy: -83.298439 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -316.479932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.479932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.479932 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.003 local terms energy: -94.669205 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -28.309 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -266.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.151918 (E_RNA) where: Base-Base interactions energy: -183.990 where: short stacking energy: -72.231 Base-Backbone interact. energy: 0.123 local terms energy: -82.285289 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -98.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.624261 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -31.869 Base-Backbone interact. energy: 0.975 local terms energy: -64.484583 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -347.983715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.983715 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.027 local terms energy: -101.371658 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -337.612163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.612163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612163 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.000 local terms energy: -100.856987 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -31.692 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -338.620877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.620877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620877 (E_RNA) where: Base-Base interactions energy: -233.813 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.000 local terms energy: -104.807338 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -29.219 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -325.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.235615 (E_RNA) where: Base-Base interactions energy: -238.539 where: short stacking energy: -96.635 Base-Backbone interact. energy: 0.589 local terms energy: -87.285331 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -325.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.881272 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.051 local terms energy: -93.903719 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.310 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: 366 Temperature: 1.150000 Total energy: -307.835878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.835878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.835878 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.426 local terms energy: -88.558643 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -21.038 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -309.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.499267 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.112 local terms energy: -93.656660 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -272.493954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.493954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.493954 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.177 local terms energy: -82.119686 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -279.915296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.915296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915296 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.407 local terms energy: -71.750270 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -22.471 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -107.350314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350314 (E_RNA) where: Base-Base interactions energy: -50.446 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.265 local terms energy: -56.639079 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: 0.329 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -350.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853160 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -104.481 Base-Backbone interact. energy: -1.192 local terms energy: -109.283090 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -342.838522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838522 (E_RNA) where: Base-Base interactions energy: -238.221 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.008 local terms energy: -104.609803 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -339.049658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.049658 (E_RNA) where: Base-Base interactions energy: -235.047 where: short stacking energy: -97.503 Base-Backbone interact. energy: 0.974 local terms energy: -104.976640 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.764 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -334.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.106036 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.013 local terms energy: -94.376094 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -27.154 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -325.932479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.932479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932479 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.095 local terms energy: -94.147436 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -328.017402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.017402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017402 (E_RNA) where: Base-Base interactions energy: -227.487 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.633 local terms energy: -99.897963 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -318.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972416 (E_RNA) where: Base-Base interactions energy: -222.396 where: short stacking energy: -92.412 Base-Backbone interact. energy: -0.015 local terms energy: -96.561167 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -319.304758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.304758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.304758 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.059 local terms energy: -96.983081 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.491 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -285.141555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.141555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.141555 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -80.938 Base-Backbone interact. energy: 0.476 local terms energy: -83.295454 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -18.211 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -96.245852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245852 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -33.266 Base-Backbone interact. energy: 0.111 local terms energy: -63.090882 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -344.963855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.963855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.963855 (E_RNA) where: Base-Base interactions energy: -243.257 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.005 local terms energy: -101.702158 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -30.115 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -343.876499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.876499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876499 (E_RNA) where: Base-Base interactions energy: -234.180 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.001 local terms energy: -109.696132 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.420 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -336.515275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.515275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.515275 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.280 local terms energy: -99.655765 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -339.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.071010 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.235 local terms energy: -100.148184 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.616 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -316.854770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.854770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.854770 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.224 local terms energy: -91.808334 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -321.621257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621257 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.327 local terms energy: -90.020574 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -315.766333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.766333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.766333 (E_RNA) where: Base-Base interactions energy: -223.595 where: short stacking energy: -89.685 Base-Backbone interact. energy: -1.002 local terms energy: -91.169118 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -308.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.517458 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.006 local terms energy: -94.838034 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -298.203502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.203502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203502 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.012 local terms energy: -83.896404 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -94.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.817891 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -33.522 Base-Backbone interact. energy: 1.745 local terms energy: -63.040866 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.958 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -348.011800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.011800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.011800 (E_RNA) where: Base-Base interactions energy: -238.754 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.167 local terms energy: -109.091274 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -30.624 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: 369 Temperature: 0.950000 Total energy: -341.468504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.468504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.468504 (E_RNA) where: Base-Base interactions energy: -238.153 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.225 local terms energy: -103.090668 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.201 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -338.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251367 (E_RNA) where: Base-Base interactions energy: -236.226 where: short stacking energy: -91.196 Base-Backbone interact. energy: -1.068 local terms energy: -100.956934 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -324.924099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.924099 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.095 local terms energy: -98.119545 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -322.998728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998728 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.238 local terms energy: -94.432110 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -316.700110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.700110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.700110 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.365 local terms energy: -101.335949 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -302.171027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171027 (E_RNA) where: Base-Base interactions energy: -223.937 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.191 local terms energy: -78.043502 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -307.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.192478 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.660 local terms energy: -82.927830 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -307.249845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.249845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.249845 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -100.654 Base-Backbone interact. energy: -0.103 local terms energy: -74.838063 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -23.541 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: 369 Temperature: 1.350000 Total energy: -98.344311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.344311 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.058 local terms energy: -63.526791 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -347.221449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.221449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221449 (E_RNA) where: Base-Base interactions energy: -236.564 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.002 local terms energy: -110.655581 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -14.304 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -345.767232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.767232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.767232 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.702 local terms energy: -99.917890 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -17.249 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -326.424185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.424185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424185 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.223 local terms energy: -99.038570 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -19.007 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -335.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.452551 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -100.498 Base-Backbone interact. energy: -1.149 local terms energy: -101.565608 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -26.702 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: 370 Temperature: 1.100000 Total energy: -319.151960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.151960 (E_RNA) where: Base-Base interactions energy: -236.785 where: short stacking energy: -90.334 Base-Backbone interact. energy: -0.220 local terms energy: -82.147246 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -320.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734984 (E_RNA) where: Base-Base interactions energy: -223.994 where: short stacking energy: -102.849 Base-Backbone interact. energy: 2.090 local terms energy: -98.831323 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -27.146 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -315.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.071788 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -86.611 Base-Backbone interact. energy: -0.463 local terms energy: -94.745924 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -25.109 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -282.161052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.161052 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.502 local terms energy: -87.766124 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -291.285704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285704 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.417 local terms energy: -81.182109 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -88.710159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.710159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.710159 (E_RNA) where: Base-Base interactions energy: -26.475 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.034 local terms energy: -62.201011 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: 5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -351.644856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.644856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.644856 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.049 local terms energy: -106.708024 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.123 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -344.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923876 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -98.043 Base-Backbone interact. energy: -1.019 local terms energy: -109.693298 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -31.524 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -329.731092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.731092 (E_RNA) where: Base-Base interactions energy: -238.096 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.985 local terms energy: -90.650628 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.081 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -331.600292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600292 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.409 local terms energy: -103.861052 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -28.678 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -322.474823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474823 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.018 local terms energy: -94.374708 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.624 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -319.947645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947645 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.020 local terms energy: -92.128998 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.211 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -313.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.561592 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -95.097 Base-Backbone interact. energy: 3.007 local terms energy: -94.351769 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -30.878 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -298.492964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492964 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -80.496 Base-Backbone interact. energy: -0.352 local terms energy: -79.168181 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -21.157 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -282.479813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.479813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.479813 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.029 local terms energy: -81.818477 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -90.074001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074001 (E_RNA) where: Base-Base interactions energy: -32.516 where: short stacking energy: -32.516 Base-Backbone interact. energy: 2.021 local terms energy: -59.578492 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -7.884 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -353.350650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.350650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.350650 (E_RNA) where: Base-Base interactions energy: -249.735 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.013 local terms energy: -103.602696 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -30.433 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -343.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190326 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.188 local terms energy: -103.801768 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -330.464100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464100 (E_RNA) where: Base-Base interactions energy: -238.020 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.721 local terms energy: -91.723829 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -331.052056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052056 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.181 local terms energy: -97.426736 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -329.203687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203687 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.101 local terms energy: -91.381661 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -328.132511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.132511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.132511 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -99.108 Base-Backbone interact. energy: -1.760 local terms energy: -104.073796 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -321.746480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.746480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.746480 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.212 local terms energy: -94.390064 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -292.422911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.422911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.422911 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.670 local terms energy: -85.384892 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -18.819 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: 372 Temperature: 1.300000 Total energy: -264.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.502907 (E_RNA) where: Base-Base interactions energy: -175.167 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.422 local terms energy: -88.913436 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -99.224422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224422 (E_RNA) where: Base-Base interactions energy: -31.237 where: short stacking energy: -23.316 Base-Backbone interact. energy: -0.187 local terms energy: -67.800875 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -4.038 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -348.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306997 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -107.730 Base-Backbone interact. energy: -1.054 local terms energy: -107.275568 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -343.811189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811189 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -102.221 Base-Backbone interact. energy: 0.154 local terms energy: -99.524773 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -330.186954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.186954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.186954 (E_RNA) where: Base-Base interactions energy: -229.680 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.124 local terms energy: -100.382835 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -336.745329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.745329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.745329 (E_RNA) where: Base-Base interactions energy: -239.789 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.084 local terms energy: -96.872196 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -327.366374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.366374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.366374 (E_RNA) where: Base-Base interactions energy: -227.361 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.082 local terms energy: -99.923837 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -17.307 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -324.466294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.466294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.466294 (E_RNA) where: Base-Base interactions energy: -228.042 where: short stacking energy: -104.683 Base-Backbone interact. energy: -0.029 local terms energy: -96.395151 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -312.440898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440898 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.143 local terms energy: -86.311555 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -283.900939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.900939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.900939 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.393 local terms energy: -91.638187 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -257.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.481438 (E_RNA) where: Base-Base interactions energy: -182.607 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.105 local terms energy: -74.769179 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -16.531 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -95.387221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.387221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.387221 (E_RNA) where: Base-Base interactions energy: -34.609 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.420 local terms energy: -60.358369 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -5.701 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -346.628496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.628496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.628496 (E_RNA) where: Base-Base interactions energy: -239.193 where: short stacking energy: -105.104 Base-Backbone interact. energy: -1.336 local terms energy: -106.100167 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -12.947 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -348.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123970 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.000 local terms energy: -105.104656 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -29.565 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -332.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.821389 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.184 local terms energy: -107.787536 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.465 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -331.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.657892 (E_RNA) where: Base-Base interactions energy: -233.971 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.353 local terms energy: -97.333696 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -320.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.046763 (E_RNA) where: Base-Base interactions energy: -222.113 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.028 local terms energy: -97.906334 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -314.837707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.837707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.837707 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.083 local terms energy: -84.215676 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -315.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679451 (E_RNA) where: Base-Base interactions energy: -227.181 where: short stacking energy: -100.006 Base-Backbone interact. energy: 1.963 local terms energy: -90.460997 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -26.782 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -298.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.737113 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.003 local terms energy: -90.920301 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -27.963 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -256.033046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.033046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.033046 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.575 local terms energy: -66.900007 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.449939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449939 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.118 local terms energy: -56.801135 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -6.750 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -349.919336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.919336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.919336 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.027 local terms energy: -109.452909 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -335.599021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.599021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.599021 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.017 local terms energy: -102.452508 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -30.469 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -337.889100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.889100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.889100 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.010 local terms energy: -106.865898 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -29.738 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -334.536221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.536221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536221 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.473 local terms energy: -101.356814 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -327.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.815031 (E_RNA) where: Base-Base interactions energy: -230.188 where: short stacking energy: -99.930 Base-Backbone interact. energy: -0.093 local terms energy: -97.534033 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -315.872189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.872189 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.003 local terms energy: -99.734623 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -316.912885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.912885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912885 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.074 local terms energy: -86.803444 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: 1.047 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -302.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.608992 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.343 local terms energy: -82.920191 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -254.481660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.481660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.481660 (E_RNA) where: Base-Base interactions energy: -173.418 where: short stacking energy: -73.804 Base-Backbone interact. energy: 0.294 local terms energy: -81.357597 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -104.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.461113 (E_RNA) where: Base-Base interactions energy: -32.546 where: short stacking energy: -31.242 Base-Backbone interact. energy: -1.115 local terms energy: -70.800116 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -344.453852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.453852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453852 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.008 local terms energy: -103.080967 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -347.825123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825123 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -101.831 Base-Backbone interact. energy: -1.375 local terms energy: -106.033386 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -334.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232735 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.012 local terms energy: -106.022068 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -334.954361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954361 (E_RNA) where: Base-Base interactions energy: -233.408 where: short stacking energy: -100.499 Base-Backbone interact. energy: -1.135 local terms energy: -100.411960 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -29.126 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -330.510054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510054 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.041 local terms energy: -105.027215 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -28.402 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -322.117435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117435 (E_RNA) where: Base-Base interactions energy: -221.251 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.874 local terms energy: -99.992929 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.348 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -303.499570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.499570 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.681 local terms energy: -93.749084 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -27.938 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -328.376054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.376054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.376054 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.706 local terms energy: -94.900708 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.756 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -261.302526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.302526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.302526 (E_RNA) where: Base-Base interactions energy: -184.183 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.080 local terms energy: -77.039880 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -20.119 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -101.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882170 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.212 local terms energy: -60.863328 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -346.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533111 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.072 local terms energy: -101.325946 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -30.653 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -344.840785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.840785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.840785 (E_RNA) where: Base-Base interactions energy: -248.426 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.976 local terms energy: -95.438491 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -334.138011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138011 (E_RNA) where: Base-Base interactions energy: -225.350 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.224 local terms energy: -108.563577 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -329.336444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.336444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.336444 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.025 local terms energy: -105.415735 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -27.955 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -310.678342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.678342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.678342 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.082 local terms energy: -94.409591 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -25.785 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: 377 Temperature: 1.150000 Total energy: -316.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.451510 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.005 local terms energy: -97.055130 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.948 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -314.903361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.903361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903361 (E_RNA) where: Base-Base interactions energy: -216.722 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.056 local terms energy: -98.124968 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -26.404 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: 377 Temperature: 1.250000 Total energy: -270.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560292 (E_RNA) where: Base-Base interactions energy: -178.798 where: short stacking energy: -71.722 Base-Backbone interact. energy: -1.157 local terms energy: -90.605516 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -276.226633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.226633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.226633 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -79.023 Base-Backbone interact. energy: -0.190 local terms energy: -80.277314 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -12.672 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -108.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.500805 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.650 local terms energy: -58.992000 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -0.646 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -346.480717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.480717 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.266 local terms energy: -101.501673 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -344.814328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814328 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.527 local terms energy: -103.050244 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -333.217731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.217731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.217731 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.024 local terms energy: -104.491558 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.157 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -328.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369127 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -98.143 Base-Backbone interact. energy: -1.362 local terms energy: -97.814649 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.246 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -321.081027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.081027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.081027 (E_RNA) where: Base-Base interactions energy: -220.249 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.412 local terms energy: -100.420303 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -27.551 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -324.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.501399 (E_RNA) where: Base-Base interactions energy: -228.643 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.006 local terms energy: -95.852925 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.491 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: 378 Temperature: 1.200000 Total energy: -310.279790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.279790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.279790 (E_RNA) where: Base-Base interactions energy: -215.792 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.442 local terms energy: -94.046215 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -279.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018503 (E_RNA) where: Base-Base interactions energy: -191.013 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.747 local terms energy: -87.258307 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -18.746 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -304.484108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.484108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.484108 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.167 local terms energy: -89.135203 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -7.145 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -97.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239259 (E_RNA) where: Base-Base interactions energy: -38.467 where: short stacking energy: -32.041 Base-Backbone interact. energy: -0.557 local terms energy: -58.216054 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -349.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770801 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.042 local terms energy: -102.748450 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -343.334304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.334304 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.003 local terms energy: -100.289002 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -29.912 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -336.023350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.023350 (E_RNA) where: Base-Base interactions energy: -227.201 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.577 local terms energy: -108.244667 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.146 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -324.629266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.629266 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.002 local terms energy: -98.516159 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -28.237 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -326.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.583146 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.199 local terms energy: -98.426854 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -26.718 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -318.596646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.596646 (E_RNA) where: Base-Base interactions energy: -233.737 where: short stacking energy: -94.237 Base-Backbone interact. energy: -1.230 local terms energy: -83.629218 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -316.289144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.289144 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -97.923 Base-Backbone interact. energy: -0.114 local terms energy: -89.578187 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -304.355453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.355453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.355453 (E_RNA) where: Base-Base interactions energy: -212.739 where: short stacking energy: -85.549 Base-Backbone interact. energy: -0.975 local terms energy: -90.641212 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.847 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: 379 Temperature: 1.300000 Total energy: -309.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.124240 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.003 local terms energy: -90.786569 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -106.081842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.081842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.081842 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -36.628 Base-Backbone interact. energy: -1.068 local terms energy: -62.539475 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -3.204 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -348.897894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.897894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897894 (E_RNA) where: Base-Base interactions energy: -239.807 where: short stacking energy: -100.075 Base-Backbone interact. energy: 0.157 local terms energy: -109.247650 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -18.344 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -339.931511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.931511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.931511 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -98.891 Base-Backbone interact. energy: 0.228 local terms energy: -109.438066 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -342.777992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.777992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.777992 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.591 local terms energy: -103.050801 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -338.109464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.109464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109464 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.011 local terms energy: -103.751366 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.607 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -332.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571254 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.001 local terms energy: -101.454118 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -31.071 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -325.182029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182029 (E_RNA) where: Base-Base interactions energy: -233.840 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.290 local terms energy: -91.051123 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -27.647 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -313.739016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.739016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.739016 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -87.254 Base-Backbone interact. energy: 0.944 local terms energy: -99.320323 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -29.119 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -300.685530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.685530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.685530 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -81.569 Base-Backbone interact. energy: -1.148 local terms energy: -89.172361 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -319.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.773243 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -99.993 Base-Backbone interact. energy: -0.610 local terms energy: -99.628938 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.418 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -92.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.945630 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -36.697 Base-Backbone interact. energy: 4.328 local terms energy: -53.073144 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -343.505610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505610 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.172 local terms energy: -102.563842 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -336.137712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137712 (E_RNA) where: Base-Base interactions energy: -242.401 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.108 local terms energy: -93.628233 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -21.982 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -339.916418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916418 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.000 local terms energy: -101.745793 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -333.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093354 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.009 local terms energy: -96.537876 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -326.170973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170973 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -92.602 Base-Backbone interact. energy: -1.189 local terms energy: -96.471762 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -316.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862235 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -95.284 Base-Backbone interact. energy: 0.891 local terms energy: -99.669789 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.182 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -315.776680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.776680 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -89.170 Base-Backbone interact. energy: -1.110 local terms energy: -99.169270 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -29.405 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -310.991513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.991513 (E_RNA) where: Base-Base interactions energy: -228.643 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.091 local terms energy: -82.257395 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -264.142876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.142876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.142876 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.473 local terms energy: -69.610614 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -188.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.744690 (E_RNA) where: Base-Base interactions energy: -135.737 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.653 local terms energy: -52.354960 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -337.089246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.089246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.089246 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.399 local terms energy: -89.112436 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -22.953 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -338.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.354340 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.268 local terms energy: -98.950446 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -330.780149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.780149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.780149 (E_RNA) where: Base-Base interactions energy: -232.825 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.157 local terms energy: -97.798704 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -342.115060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.115060 (E_RNA) where: Base-Base interactions energy: -248.662 where: short stacking energy: -91.795 Base-Backbone interact. energy: -0.919 local terms energy: -92.534382 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.981 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -329.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.760715 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.165 local terms energy: -105.074655 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -326.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565813 (E_RNA) where: Base-Base interactions energy: -224.333 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.064 local terms energy: -102.168976 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -16.961 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -316.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.043346 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.100 local terms energy: -89.571337 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -305.352644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.352644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.352644 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.172 local terms energy: -82.021162 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -23.824 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: 382 Temperature: 1.300000 Total energy: -239.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123697 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -73.331 Base-Backbone interact. energy: 0.342 local terms energy: -72.289827 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -193.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.280501 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.123 local terms energy: -69.168012 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -347.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731218 (E_RNA) where: Base-Base interactions energy: -248.531 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.055 local terms energy: -99.144863 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -338.052108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.052108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.052108 (E_RNA) where: Base-Base interactions energy: -242.722 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.045 local terms energy: -95.284886 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.571 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -333.304090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.304090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.304090 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.222 local terms energy: -100.263511 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -336.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.632899 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.284 local terms energy: -95.778412 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -327.884455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.884455 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.245 local terms energy: -102.374610 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -27.344 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -305.899959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.899959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.899959 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.180 local terms energy: -96.428347 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -25.544 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -324.752441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.752441 (E_RNA) where: Base-Base interactions energy: -223.401 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.253 local terms energy: -101.098810 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -313.622582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.622582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.622582 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.619 local terms energy: -90.189787 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -250.164303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.164303 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.122 local terms energy: -79.882326 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -192.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.149685 (E_RNA) where: Base-Base interactions energy: -118.217 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.051 local terms energy: -73.881869 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -340.170642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.170642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.170642 (E_RNA) where: Base-Base interactions energy: -238.626 where: short stacking energy: -98.932 Base-Backbone interact. energy: -0.097 local terms energy: -101.447569 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.027 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -343.120534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.120534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120534 (E_RNA) where: Base-Base interactions energy: -240.550 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.504 local terms energy: -102.065814 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -337.145770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.145770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.145770 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.149 local terms energy: -107.402937 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -324.975156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.975156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.975156 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.111 local terms energy: -99.894622 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -327.988570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.988570 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.317 local terms energy: -94.990216 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.606 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -294.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104743 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.244 local terms energy: -85.396759 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -317.150270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.150270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.150270 (E_RNA) where: Base-Base interactions energy: -222.060 where: short stacking energy: -96.814 Base-Backbone interact. energy: -0.212 local terms energy: -94.878281 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -303.792304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792304 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.057 local terms energy: -94.340619 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.071 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: 384 Temperature: 1.300000 Total energy: -244.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.591091 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.009 local terms energy: -75.656957 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -181.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.097281 (E_RNA) where: Base-Base interactions energy: -111.550 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.127 local terms energy: -69.420525 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -351.591376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.591376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591376 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -102.929 Base-Backbone interact. energy: -0.103 local terms energy: -103.915810 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -346.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626626 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.034 local terms energy: -110.504692 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -340.839881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.839881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.839881 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.068 local terms energy: -101.076607 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.253 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -331.132704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.132704 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -93.389 Base-Backbone interact. energy: -0.280 local terms energy: -100.657882 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.825 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -331.663286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.663286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.663286 (E_RNA) where: Base-Base interactions energy: -221.085 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.001 local terms energy: -110.577556 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.719 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -314.833493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.833493 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.860 local terms energy: -89.631027 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -320.455356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455356 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.267 local terms energy: -94.398926 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -312.080970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.080970 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.019 local terms energy: -91.193374 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -278.353890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353890 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.106 local terms energy: -91.221981 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -181.043434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.043434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.043434 (E_RNA) where: Base-Base interactions energy: -105.087 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.587 local terms energy: -75.369881 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -347.775311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.775311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.775311 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -108.038 Base-Backbone interact. energy: -1.557 local terms energy: -104.273373 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.974 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -336.176880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.176880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.176880 (E_RNA) where: Base-Base interactions energy: -234.820 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.045 local terms energy: -101.311471 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -27.657 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -332.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.107362 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.440 local terms energy: -89.266187 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.748 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -335.701821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701821 (E_RNA) where: Base-Base interactions energy: -246.281 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.040 local terms energy: -89.381107 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -24.091 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -328.137048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.137048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.137048 (E_RNA) where: Base-Base interactions energy: -226.048 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.017 local terms energy: -102.072151 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -332.043049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.043049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.043049 (E_RNA) where: Base-Base interactions energy: -235.264 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.625 local terms energy: -96.154183 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -308.949799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.949799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.949799 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.205 local terms energy: -95.169681 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -13.879 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -306.542364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.542364 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -90.814 Base-Backbone interact. energy: -1.580 local terms energy: -85.486493 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -284.792112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.792112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.792112 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.246 local terms energy: -85.679931 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -158.395198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.395198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.395198 (E_RNA) where: Base-Base interactions energy: -100.901 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.415 local terms energy: -57.078682 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -355.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.394493 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.404 local terms energy: -102.131327 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -347.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370891 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.725 local terms energy: -97.917965 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -333.512593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.512593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.512593 (E_RNA) where: Base-Base interactions energy: -235.757 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.009 local terms energy: -97.746414 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -334.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033896 (E_RNA) where: Base-Base interactions energy: -228.382 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.862 local terms energy: -104.789836 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -327.398216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398216 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.025 local terms energy: -93.317471 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -326.407771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.407771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.407771 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.073 local terms energy: -92.576590 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -318.245832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.245832 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.024 local terms energy: -92.973792 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -10.141 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -301.269928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.269928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.269928 (E_RNA) where: Base-Base interactions energy: -203.347 where: short stacking energy: -85.858 Base-Backbone interact. energy: -0.008 local terms energy: -97.914611 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -298.037492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.037492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.037492 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.175 local terms energy: -94.126550 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -27.160 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -192.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.540212 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.441 local terms energy: -58.536349 where: bonds (distance) C4'-P energy: -5.575 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -348.860352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.860352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.860352 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.003 local terms energy: -101.354755 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -342.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.796832 (E_RNA) where: Base-Base interactions energy: -237.116 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.097 local terms energy: -105.584238 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -32.906 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -343.378981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.378981 (E_RNA) where: Base-Base interactions energy: -250.579 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.154 local terms energy: -92.646323 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -11.166 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -335.923053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.923053 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.309 local terms energy: -101.040337 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -329.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847454 (E_RNA) where: Base-Base interactions energy: -234.801 where: short stacking energy: -93.281 Base-Backbone interact. energy: -1.107 local terms energy: -93.939641 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -325.770434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.770434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.770434 (E_RNA) where: Base-Base interactions energy: -232.511 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.434 local terms energy: -92.825575 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.399 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -308.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369571 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.030 local terms energy: -102.121727 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -310.776643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776643 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.030 local terms energy: -88.941498 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -302.569353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.569353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569353 (E_RNA) where: Base-Base interactions energy: -216.625 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.293 local terms energy: -85.651010 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -191.369992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.369992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.369992 (E_RNA) where: Base-Base interactions energy: -125.073 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.256 local terms energy: -66.041257 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -351.382409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.382409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382409 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.780 local terms energy: -105.909324 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -349.076234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.076234 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.062 local terms energy: -104.168897 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -27.218 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: 389 Temperature: 1.000000 Total energy: -335.256768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.256768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.256768 (E_RNA) where: Base-Base interactions energy: -227.786 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.797 local terms energy: -106.673578 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -326.425198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.425198 (E_RNA) where: Base-Base interactions energy: -228.320 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.039 local terms energy: -98.066178 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -328.298264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.298264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.298264 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.098 local terms energy: -103.577533 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -329.981407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.981407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.981407 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -81.395 Base-Backbone interact. energy: 0.315 local terms energy: -96.669112 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -309.510891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.510891 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -91.710 Base-Backbone interact. energy: -0.240 local terms energy: -94.585310 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -294.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797045 (E_RNA) where: Base-Base interactions energy: -208.762 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.122 local terms energy: -85.912637 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -286.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.876090 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.165 local terms energy: -81.388044 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -186.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088881 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.430 local terms energy: -50.877826 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -347.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.103331 (E_RNA) where: Base-Base interactions energy: -243.334 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.053 local terms energy: -103.715688 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -28.391 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -344.700562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700562 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -103.871 Base-Backbone interact. energy: -0.167 local terms energy: -102.910836 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -332.291158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.291158 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.747 local terms energy: -94.951285 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -336.365737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.365737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.365737 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -100.479 Base-Backbone interact. energy: -1.315 local terms energy: -98.718885 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -326.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.218990 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.467 local terms energy: -88.852977 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.812 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -321.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.722077 (E_RNA) where: Base-Base interactions energy: -234.867 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.002 local terms energy: -86.853794 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -6.433 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -312.158530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.158530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.158530 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.136 local terms energy: -98.086535 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -297.552406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.552406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.552406 (E_RNA) where: Base-Base interactions energy: -221.380 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.126 local terms energy: -76.046333 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -292.511467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.511467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.511467 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.508 local terms energy: -87.198701 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -190.608294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.608294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.608294 (E_RNA) where: Base-Base interactions energy: -126.179 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.404 local terms energy: -64.025053 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -348.860403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.860403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.860403 (E_RNA) where: Base-Base interactions energy: -239.096 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.064 local terms energy: -109.700868 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -345.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.281070 (E_RNA) where: Base-Base interactions energy: -241.504 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.002 local terms energy: -103.774933 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -338.595507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.595507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.595507 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -92.728 Base-Backbone interact. energy: 0.243 local terms energy: -97.116539 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -331.886642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.886642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.886642 (E_RNA) where: Base-Base interactions energy: -228.662 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.783 local terms energy: -102.441459 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -331.395578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.395578 (E_RNA) where: Base-Base interactions energy: -241.812 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.766 local terms energy: -88.817085 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -319.082056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.082056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082056 (E_RNA) where: Base-Base interactions energy: -220.179 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.129 local terms energy: -98.773712 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -311.314790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.314790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314790 (E_RNA) where: Base-Base interactions energy: -221.642 where: short stacking energy: -86.909 Base-Backbone interact. energy: 0.857 local terms energy: -90.530111 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -299.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.085067 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.186 local terms energy: -91.265496 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -26.854 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -304.831638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.831638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831638 (E_RNA) where: Base-Base interactions energy: -217.302 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.081 local terms energy: -87.449011 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -178.486413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.486413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.486413 (E_RNA) where: Base-Base interactions energy: -114.953 where: short stacking energy: -52.125 Base-Backbone interact. energy: 0.887 local terms energy: -64.420004 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -353.239482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.239482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.239482 (E_RNA) where: Base-Base interactions energy: -248.294 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.886 local terms energy: -104.059203 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -346.923463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.923463 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.009 local terms energy: -104.466873 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -332.602869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.602869 (E_RNA) where: Base-Base interactions energy: -230.546 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.297 local terms energy: -101.760014 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -333.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.090599 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.316 local terms energy: -95.931983 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -328.344840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.344840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344840 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -98.667 Base-Backbone interact. energy: 1.037 local terms energy: -97.165572 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -309.862484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.862484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862484 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.074 local terms energy: -90.954326 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -322.524701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524701 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.003 local terms energy: -98.483646 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -31.038 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -294.357508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.357508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.357508 (E_RNA) where: Base-Base interactions energy: -211.438 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.083 local terms energy: -82.836856 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -285.464220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464220 (E_RNA) where: Base-Base interactions energy: -199.454 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.013 local terms energy: -85.996365 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -179.019740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.019740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.019740 (E_RNA) where: Base-Base interactions energy: -102.144 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.729 local terms energy: -76.147348 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -343.553872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.553872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553872 (E_RNA) where: Base-Base interactions energy: -245.993 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.358 local terms energy: -97.202016 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -337.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.345745 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.170 local terms energy: -100.149628 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -335.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.305449 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.003 local terms energy: -100.436516 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -337.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467983 (E_RNA) where: Base-Base interactions energy: -236.685 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.282 local terms energy: -100.501783 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -327.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314981 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.021 local terms energy: -93.647255 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -322.192929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.192929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.192929 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.021 local terms energy: -98.157090 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -317.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970352 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.072 local terms energy: -95.625186 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -298.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.438991 (E_RNA) where: Base-Base interactions energy: -211.776 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.089 local terms energy: -86.574051 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -303.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.627313 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -93.843 Base-Backbone interact. energy: 0.367 local terms energy: -95.764088 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -182.215296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.215296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.215296 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -54.609 Base-Backbone interact. energy: -0.382 local terms energy: -71.577226 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -353.817876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.817876 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -97.859 Base-Backbone interact. energy: -1.669 local terms energy: -104.892002 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -12.085 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -335.104951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.104951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.104951 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.180 local terms energy: -96.068247 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -26.904 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -334.017185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.017185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.017185 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.299 local terms energy: -98.781242 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.031 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -329.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627095 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.020 local terms energy: -107.529498 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -332.110599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.110599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.110599 (E_RNA) where: Base-Base interactions energy: -226.896 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.043 local terms energy: -105.171520 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -324.404001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.404001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.404001 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -94.523 Base-Backbone interact. energy: -0.099 local terms energy: -95.281235 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -311.148047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.148047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.148047 (E_RNA) where: Base-Base interactions energy: -217.727 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.046 local terms energy: -93.375031 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -310.248329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.248329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.248329 (E_RNA) where: Base-Base interactions energy: -217.654 where: short stacking energy: -92.828 Base-Backbone interact. energy: 0.261 local terms energy: -92.855114 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -318.235173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.235173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.235173 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.002 local terms energy: -94.020921 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -28.603 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -235.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.970727 (E_RNA) where: Base-Base interactions energy: -152.843 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.643 local terms energy: -82.484906 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -355.004438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.004438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.004438 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.167 local terms energy: -111.359630 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -31.547 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: 395 Temperature: 0.950000 Total energy: -335.585883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.585883 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.077 local terms energy: -95.707753 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -24.150 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -332.188298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.188298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.188298 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.152 local terms energy: -102.318971 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -10.823 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -334.044412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044412 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.071 local terms energy: -93.005423 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.169 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -334.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.145874 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -101.572 Base-Backbone interact. energy: 0.141 local terms energy: -94.272282 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -312.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477520 (E_RNA) where: Base-Base interactions energy: -223.466 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.001 local terms energy: -89.009731 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -309.125711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.125711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.125711 (E_RNA) where: Base-Base interactions energy: -215.150 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.106 local terms energy: -93.869358 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -310.076322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.076322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.076322 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.072 local terms energy: -93.908250 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.350 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -297.874838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.874838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.874838 (E_RNA) where: Base-Base interactions energy: -213.598 where: short stacking energy: -86.292 Base-Backbone interact. energy: 1.184 local terms energy: -85.461089 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -25.496 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: 395 Temperature: 1.350000 Total energy: -273.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380028 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.913 local terms energy: -81.181529 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -343.425525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.425525 (E_RNA) where: Base-Base interactions energy: -240.276 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.025 local terms energy: -103.124935 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -345.301158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301158 (E_RNA) where: Base-Base interactions energy: -241.592 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.029 local terms energy: -103.680506 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -334.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.926384 (E_RNA) where: Base-Base interactions energy: -241.199 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.152 local terms energy: -93.575958 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -330.367009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.367009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.367009 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.031 local terms energy: -101.197556 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -330.031331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.031331 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.014 local terms energy: -98.998308 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -10.346 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -321.600624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600624 (E_RNA) where: Base-Base interactions energy: -221.204 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.394 local terms energy: -100.002810 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -308.217453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.217453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.217453 (E_RNA) where: Base-Base interactions energy: -208.716 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.013 local terms energy: -99.488308 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -307.877793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.877793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.877793 (E_RNA) where: Base-Base interactions energy: -219.202 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.377 local terms energy: -88.298216 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -291.708353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.708353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.708353 (E_RNA) where: Base-Base interactions energy: -203.338 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.744 local terms energy: -87.626419 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -12.455 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -290.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.222724 (E_RNA) where: Base-Base interactions energy: -203.833 where: short stacking energy: -85.541 Base-Backbone interact. energy: -1.656 local terms energy: -84.733982 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -341.547880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.547880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.547880 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.832 local terms energy: -102.596697 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -27.530 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -353.458398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458398 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.002 local terms energy: -107.990840 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.524 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -335.575869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.575869 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.100 local terms energy: -98.667515 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -329.348576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.348576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.348576 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.062 local terms energy: -104.017853 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -331.492605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.492605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.492605 (E_RNA) where: Base-Base interactions energy: -233.132 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.211 local terms energy: -98.149354 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -311.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408778 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.670 local terms energy: -99.271242 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.594 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -302.025679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.025679 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.716 local terms energy: -99.959615 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -25.857 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -314.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.921428 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.072 local terms energy: -91.151961 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -287.907406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.907406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.907406 (E_RNA) where: Base-Base interactions energy: -205.471 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.293 local terms energy: -82.143070 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -297.620199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620199 (E_RNA) where: Base-Base interactions energy: -208.858 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.802 local terms energy: -87.960852 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -344.224247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224247 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.095 local terms energy: -102.626380 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -25.539 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -350.608149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608149 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.228 local terms energy: -107.001003 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.125 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: 398 Temperature: 1.000000 Total energy: -333.114138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.114138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.114138 (E_RNA) where: Base-Base interactions energy: -232.874 where: short stacking energy: -93.364 Base-Backbone interact. energy: -0.668 local terms energy: -99.571801 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -25.981 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -332.408603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.408603 (E_RNA) where: Base-Base interactions energy: -238.092 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.090 local terms energy: -94.225962 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -325.886854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.886854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.886854 (E_RNA) where: Base-Base interactions energy: -230.679 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.560 local terms energy: -94.647429 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -324.143717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.143717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.143717 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.596 local terms energy: -97.420353 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -31.347 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: 398 Temperature: 1.200000 Total energy: -312.691716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.691716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691716 (E_RNA) where: Base-Base interactions energy: -229.215 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.388 local terms energy: -83.088919 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -297.807116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807116 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.931 local terms energy: -91.346735 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -290.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.839715 (E_RNA) where: Base-Base interactions energy: -197.741 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.208 local terms energy: -92.890237 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -288.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.205369 (E_RNA) where: Base-Base interactions energy: -201.131 where: short stacking energy: -77.630 Base-Backbone interact. energy: -0.981 local terms energy: -86.093372 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -339.180533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.180533 (E_RNA) where: Base-Base interactions energy: -235.161 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.058 local terms energy: -103.961803 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -337.176368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.176368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176368 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.018 local terms energy: -98.306240 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -332.623347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.623347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.623347 (E_RNA) where: Base-Base interactions energy: -232.693 where: short stacking energy: -99.205 Base-Backbone interact. energy: -0.020 local terms energy: -99.910366 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -28.956 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -335.013601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.013601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.013601 (E_RNA) where: Base-Base interactions energy: -227.192 where: short stacking energy: -102.545 Base-Backbone interact. energy: -2.996 local terms energy: -104.825073 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -322.203600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.203600 (E_RNA) where: Base-Base interactions energy: -227.936 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.585 local terms energy: -93.682209 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -20.727 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -319.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407460 (E_RNA) where: Base-Base interactions energy: -223.277 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.103 local terms energy: -96.027654 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -30.662 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -310.418478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.418478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.418478 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.245 local terms energy: -92.800263 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.839 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -314.669065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.669065 (E_RNA) where: Base-Base interactions energy: -222.240 where: short stacking energy: -90.275 Base-Backbone interact. energy: -0.020 local terms energy: -92.409725 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -281.089519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089519 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.279 local terms energy: -84.054605 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -283.663411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.663411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.663411 (E_RNA) where: Base-Base interactions energy: -199.305 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.126 local terms energy: -84.232263 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.929 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -341.519932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.519932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.519932 (E_RNA) where: Base-Base interactions energy: -239.264 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.085 local terms energy: -102.171571 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -25.380 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -348.582811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.582811 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.045 local terms energy: -106.299271 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -343.712622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.712622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712622 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -102.198 Base-Backbone interact. energy: -0.006 local terms energy: -101.448931 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -329.741295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.741295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.741295 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.044 local terms energy: -101.869401 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -15.756 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -329.141130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.141130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.141130 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.792 local terms energy: -95.436825 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.445 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -301.202193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.202193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.202193 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.335 local terms energy: -78.941153 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -316.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945099 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.759 local terms energy: -88.807150 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.318 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -308.336005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.336005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.336005 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.309 local terms energy: -94.030385 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -28.180 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: 400 Temperature: 1.300000 Total energy: -220.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.081785 (E_RNA) where: Base-Base interactions energy: -156.506 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.672 local terms energy: -62.902833 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -13.826 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -308.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.055307 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -82.630 Base-Backbone interact. energy: 1.678 local terms energy: -101.694903 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -345.018641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.018641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.018641 (E_RNA) where: Base-Base interactions energy: -244.362 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.103 local terms energy: -100.553178 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -342.364054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.364054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.364054 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.253 local terms energy: -109.172723 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -31.675 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -338.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.071067 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -104.942 Base-Backbone interact. energy: -1.209 local terms energy: -96.462199 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -32.824 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -338.262088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.262088 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.108 local terms energy: -96.036628 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.718 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -315.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.685021 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.218 local terms energy: -100.012322 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -314.706876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.706876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.706876 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.174 local terms energy: -92.838772 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -292.392288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.392288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.392288 (E_RNA) where: Base-Base interactions energy: -207.363 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.070 local terms energy: -84.959066 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.477 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -308.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321369 (E_RNA) where: Base-Base interactions energy: -220.926 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.069 local terms energy: -87.327129 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -189.881995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.881995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.881995 (E_RNA) where: Base-Base interactions energy: -123.444 where: short stacking energy: -55.012 Base-Backbone interact. energy: -1.023 local terms energy: -65.415189 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -293.009008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.009008 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.491 local terms energy: -80.282948 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -23.515 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -350.234016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.234016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234016 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.515 local terms energy: -106.377172 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -340.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328191 (E_RNA) where: Base-Base interactions energy: -244.746 where: short stacking energy: -98.312 Base-Backbone interact. energy: -1.227 local terms energy: -94.354989 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -23.636 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: 402 Temperature: 1.000000 Total energy: -333.802132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.802132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.802132 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.785 local terms energy: -97.258970 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -22.266 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -326.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.851822 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.006 local terms energy: -100.625341 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -321.656683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.656683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.656683 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.081 local terms energy: -94.252912 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -319.710475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.710475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.710475 (E_RNA) where: Base-Base interactions energy: -217.473 where: short stacking energy: -99.812 Base-Backbone interact. energy: -0.006 local terms energy: -102.230829 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -31.355 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -309.582626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.582626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582626 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.068 local terms energy: -88.073783 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -291.946953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.946953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.946953 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.711 local terms energy: -85.695338 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -291.537407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.537407 (E_RNA) where: Base-Base interactions energy: -205.305 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.115 local terms energy: -86.117396 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -185.973461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.973461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.973461 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.229 local terms energy: -61.660358 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -351.705364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.705364 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.016 local terms energy: -107.960040 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.195 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -337.742721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.742721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.742721 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.586 local terms energy: -104.255568 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -14.227 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -329.674193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.674193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.674193 (E_RNA) where: Base-Base interactions energy: -241.666 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.116 local terms energy: -87.892476 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -338.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.755348 (E_RNA) where: Base-Base interactions energy: -241.867 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.978 local terms energy: -95.909899 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -28.878 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -329.576053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.576053 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -100.654 Base-Backbone interact. energy: -0.638 local terms energy: -97.576506 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -326.487099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487099 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -100.328 Base-Backbone interact. energy: 1.306 local terms energy: -97.281307 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -28.773 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -314.269788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.269788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.269788 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.003 local terms energy: -92.063626 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.356 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -279.820581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.820581 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -76.366 Base-Backbone interact. energy: -0.478 local terms energy: -85.145072 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -249.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.488766 (E_RNA) where: Base-Base interactions energy: -172.548 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.170 local terms energy: -76.770701 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -179.574991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.574991 (E_RNA) where: Base-Base interactions energy: -117.949 where: short stacking energy: -43.591 Base-Backbone interact. energy: -0.665 local terms energy: -60.960740 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -344.269222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.269222 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.112 local terms energy: -104.146375 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -341.801248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801248 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.868 local terms energy: -108.939000 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.867 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -340.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.244349 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.100 local terms energy: -99.969592 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -327.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330576 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.160 local terms energy: -92.783231 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -327.955332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955332 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.004 local terms energy: -101.130770 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -318.657742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657742 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -97.438 Base-Backbone interact. energy: 1.948 local terms energy: -96.600595 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.133 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -313.824813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.824813 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.002 local terms energy: -100.406907 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -27.171 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -284.311203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.311203 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.359 local terms energy: -76.502859 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -13.584 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -274.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.836758 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.354 local terms energy: -72.918700 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -208.434318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434318 (E_RNA) where: Base-Base interactions energy: -137.917 where: short stacking energy: -61.998 Base-Backbone interact. energy: 1.416 local terms energy: -71.933509 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -347.499716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499716 (E_RNA) where: Base-Base interactions energy: -238.590 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.041 local terms energy: -108.868691 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -339.667242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.667242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.667242 (E_RNA) where: Base-Base interactions energy: -245.457 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.121 local terms energy: -94.089303 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -23.707 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -337.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972105 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.092 local terms energy: -105.239584 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -334.062540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062540 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.241 local terms energy: -100.651119 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.941 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -313.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.465502 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.010 local terms energy: -98.491421 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -25.056 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -323.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.518022 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -95.337 Base-Backbone interact. energy: -0.123 local terms energy: -98.093626 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -319.119582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.119582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.119582 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.010 local terms energy: -93.166132 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.091 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -306.038231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.038231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038231 (E_RNA) where: Base-Base interactions energy: -213.944 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.006 local terms energy: -92.087889 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -289.602232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.602232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.602232 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.004 local terms energy: -88.707577 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -216.176296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.176296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.176296 (E_RNA) where: Base-Base interactions energy: -137.996 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.026 local terms energy: -78.155067 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -352.305696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.305696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.305696 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.002 local terms energy: -111.570488 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.067 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -343.962728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.962728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.962728 (E_RNA) where: Base-Base interactions energy: -241.497 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.177 local terms energy: -102.288618 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.917 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -336.837520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.837520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.837520 (E_RNA) where: Base-Base interactions energy: -234.477 where: short stacking energy: -91.059 Base-Backbone interact. energy: -1.561 local terms energy: -100.799498 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -328.742077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742077 (E_RNA) where: Base-Base interactions energy: -221.344 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.123 local terms energy: -107.275108 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -27.524 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -318.734931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.734931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.734931 (E_RNA) where: Base-Base interactions energy: -229.743 where: short stacking energy: -101.533 Base-Backbone interact. energy: 0.991 local terms energy: -89.982312 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -324.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964988 (E_RNA) where: Base-Base interactions energy: -222.942 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.002 local terms energy: -102.021342 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -12.704 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -310.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597351 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.834 local terms energy: -89.621428 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -313.344084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.344084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.344084 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.003 local terms energy: -98.499346 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -25.443 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -248.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.263042 (E_RNA) where: Base-Base interactions energy: -184.670 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.168 local terms energy: -63.425223 where: bonds (distance) C4'-P energy: -3.557 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.692 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -228.376990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376990 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.112 local terms energy: -86.491152 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -354.896012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.896012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.896012 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.432 local terms energy: -109.226523 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -17.551 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -339.958595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.958595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.958595 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.002 local terms energy: -103.409211 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -341.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230990 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.004 local terms energy: -100.932135 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.534 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -326.237511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237511 (E_RNA) where: Base-Base interactions energy: -237.277 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.085 local terms energy: -88.875329 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -324.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205060 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.660 local terms energy: -88.679008 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -27.718 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -315.782497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.782497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.782497 (E_RNA) where: Base-Base interactions energy: -219.638 where: short stacking energy: -92.019 Base-Backbone interact. energy: -0.095 local terms energy: -96.049615 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -313.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749693 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.114 local terms energy: -80.625894 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -299.630063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.630063 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -84.533 Base-Backbone interact. energy: -0.073 local terms energy: -93.829768 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -26.675 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -279.870286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.870286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.870286 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.412 local terms energy: -74.738666 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -24.827 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -222.443874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.443874 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -68.022 Base-Backbone interact. energy: 0.705 local terms energy: -80.260875 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -350.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.830942 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -106.511 Base-Backbone interact. energy: -1.654 local terms energy: -108.815931 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -349.714802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.714802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.714802 (E_RNA) where: Base-Base interactions energy: -252.368 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.667 local terms energy: -96.678926 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -331.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846940 (E_RNA) where: Base-Base interactions energy: -237.178 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.577 local terms energy: -94.091604 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.563 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -332.099940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.099940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099940 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.714 local terms energy: -99.130648 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -31.296 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -323.102123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102123 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.018 local terms energy: -89.824936 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -308.954168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.954168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954168 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.043 local terms energy: -88.977039 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -310.897364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.897364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.897364 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.007 local terms energy: -90.794068 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -14.460 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -303.114830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.114830 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.122 local terms energy: -76.042745 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -211.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211776 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.245 local terms energy: -73.623543 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -300.353249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.353249 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.211 local terms energy: -75.922783 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -341.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364288 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.182 local terms energy: -99.886642 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -27.194 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -342.776180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.776180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.776180 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -104.129 Base-Backbone interact. energy: -1.055 local terms energy: -104.663354 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -332.206733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.206733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.206733 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.641 local terms energy: -91.563834 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -25.127 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -334.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.861743 (E_RNA) where: Base-Base interactions energy: -234.267 where: short stacking energy: -98.007 Base-Backbone interact. energy: -1.767 local terms energy: -98.827282 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -27.881 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -325.715301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.715301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.715301 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.675 local terms energy: -101.439498 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -28.755 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: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -327.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.109101 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.089 local terms energy: -103.858605 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.283 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -312.385544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.385544 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.403 local terms energy: -90.434405 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -308.397199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.397199 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.140 local terms energy: -81.945028 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -201.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.309274 (E_RNA) where: Base-Base interactions energy: -121.968 where: short stacking energy: -56.082 Base-Backbone interact. energy: -1.433 local terms energy: -77.908216 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -302.019117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019117 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -86.932 Base-Backbone interact. energy: 0.757 local terms energy: -84.478565 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -25.070 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -351.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268357 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.788 local terms energy: -111.269725 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -337.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.993865 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.666 local terms energy: -103.067499 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -334.882906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.882906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.882906 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.790 local terms energy: -102.320225 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -15.011 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -336.834019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.834019 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.508 local terms energy: -102.638187 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -328.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240388 (E_RNA) where: Base-Base interactions energy: -234.768 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.335 local terms energy: -93.137907 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -325.213623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.213623 (E_RNA) where: Base-Base interactions energy: -232.613 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.014 local terms energy: -92.586591 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -30.696 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -297.060762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.060762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060762 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.213 local terms energy: -89.601095 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -312.783962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.783962 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.011 local terms energy: -92.871435 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -14.599 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -285.076738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.076738 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.308 local terms energy: -84.099792 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -227.978738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.978738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.978738 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -67.677 Base-Backbone interact. energy: -0.036 local terms energy: -80.766706 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -350.121606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.121606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121606 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.001 local terms energy: -102.523894 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -343.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.836917 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.245 local terms energy: -101.203088 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.375 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -332.671418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.671418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.671418 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.724 local terms energy: -91.989086 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -27.433 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -335.183120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.183120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.183120 (E_RNA) where: Base-Base interactions energy: -234.705 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.053 local terms energy: -100.424864 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -320.951945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.951945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.951945 (E_RNA) where: Base-Base interactions energy: -222.838 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.002 local terms energy: -98.112453 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -30.074 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: 411 Temperature: 1.150000 Total energy: -314.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.613175 (E_RNA) where: Base-Base interactions energy: -221.033 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.046 local terms energy: -93.534460 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -308.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.547577 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -89.540 Base-Backbone interact. energy: 0.958 local terms energy: -87.690569 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -317.270414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.270414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.270414 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.593 local terms energy: -80.930652 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -307.930173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.930173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.930173 (E_RNA) where: Base-Base interactions energy: -217.376 where: short stacking energy: -87.946 Base-Backbone interact. energy: 1.158 local terms energy: -91.712766 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -225.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940386 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -62.943 Base-Backbone interact. energy: 1.959 local terms energy: -73.590274 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -344.025316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.025316 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.003 local terms energy: -109.840521 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -342.919540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.919540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.919540 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.046 local terms energy: -109.387931 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -28.798 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -341.567727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.567727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567727 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -108.127 Base-Backbone interact. energy: 0.307 local terms energy: -99.799471 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -338.983734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.983734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983734 (E_RNA) where: Base-Base interactions energy: -226.915 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.003 local terms energy: -112.066233 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -326.006805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.006805 (E_RNA) where: Base-Base interactions energy: -226.576 where: short stacking energy: -97.598 Base-Backbone interact. energy: -0.580 local terms energy: -98.850712 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.107 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: 412 Temperature: 1.150000 Total energy: -323.342005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342005 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.310 local terms energy: -89.694089 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -314.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767628 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.498 local terms energy: -98.533593 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -24.390 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -297.292405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.292405 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.115 local terms energy: -89.299922 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -285.358467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.358467 (E_RNA) where: Base-Base interactions energy: -206.728 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.228 local terms energy: -78.402862 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -181.740104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.740104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.740104 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.297 local terms energy: -70.130859 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -349.816691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.816691 (E_RNA) where: Base-Base interactions energy: -244.381 where: short stacking energy: -108.333 Base-Backbone interact. energy: 0.069 local terms energy: -105.504392 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -346.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271246 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.006 local terms energy: -102.295734 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.494 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -340.711096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.711096 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.001 local terms energy: -106.054590 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -334.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093287 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.243 local terms energy: -92.642717 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -16.296 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -327.111498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.111498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.111498 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.048 local terms energy: -98.226620 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -325.086997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086997 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.207 local terms energy: -100.036636 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -317.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.313858 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.635 local terms energy: -89.136099 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -276.680613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680613 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.032 local terms energy: -92.923012 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -292.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.451737 (E_RNA) where: Base-Base interactions energy: -212.419 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.707 local terms energy: -79.325326 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -190.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.973866 (E_RNA) where: Base-Base interactions energy: -103.614 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.110 local terms energy: -87.249844 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -349.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.778173 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -107.965 Base-Backbone interact. energy: -0.029 local terms energy: -110.678504 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -342.168972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.168972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.168972 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.881 local terms energy: -105.777115 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -340.981620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981620 (E_RNA) where: Base-Base interactions energy: -236.741 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.005 local terms energy: -104.235488 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -330.001764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.001764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.001764 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.182 local terms energy: -95.628040 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -326.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368931 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -95.469 Base-Backbone interact. energy: -0.016 local terms energy: -99.918064 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -320.020366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020366 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.014 local terms energy: -93.423849 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -320.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.690700 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.596 local terms energy: -95.130356 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -305.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.451278 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -86.753 Base-Backbone interact. energy: -0.350 local terms energy: -87.130609 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -26.183 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: 414 Temperature: 1.300000 Total energy: -303.196505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.196505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.196505 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.716 local terms energy: -90.750456 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -189.747820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.747820 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.039 local terms energy: -69.155611 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -12.051 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -344.871992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.871992 (E_RNA) where: Base-Base interactions energy: -240.631 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.002 local terms energy: -104.239376 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -339.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.101590 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.019 local terms energy: -102.665155 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -17.410 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -343.767134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767134 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -110.106 Base-Backbone interact. energy: 1.719 local terms energy: -104.473720 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -335.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.835233 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.074 local terms energy: -100.968061 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -28.142 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -327.845285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845285 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.591 local terms energy: -92.423139 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -28.689 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -318.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.467246 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.013 local terms energy: -94.964409 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -29.013 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -295.656462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.656462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.656462 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.109 local terms energy: -78.601370 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -12.262 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -307.862298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.862298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.862298 (E_RNA) where: Base-Base interactions energy: -216.632 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.155 local terms energy: -91.075654 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -24.720 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -296.301689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301689 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -91.913 Base-Backbone interact. energy: 0.035 local terms energy: -87.784609 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -25.525 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -199.415279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.415279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.415279 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.455 local terms energy: -68.602307 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -349.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616111 (E_RNA) where: Base-Base interactions energy: -242.590 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.904 local terms energy: -106.122829 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.002 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -343.055713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.055713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055713 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.005 local terms energy: -106.662466 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.880 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -341.732203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.732203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.732203 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -103.640 Base-Backbone interact. energy: -0.350 local terms energy: -108.147047 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.857 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -337.217383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.217383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.217383 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.014 local terms energy: -101.658123 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -331.690540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690540 (E_RNA) where: Base-Base interactions energy: -229.621 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.002 local terms energy: -102.066890 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -320.525701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.525701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.525701 (E_RNA) where: Base-Base interactions energy: -219.193 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.222 local terms energy: -101.110602 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -305.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.642853 (E_RNA) where: Base-Base interactions energy: -212.286 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.015 local terms energy: -93.341985 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -297.997617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.997617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.997617 (E_RNA) where: Base-Base interactions energy: -207.815 where: short stacking energy: -92.687 Base-Backbone interact. energy: -0.024 local terms energy: -90.158402 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -297.740036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.740036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740036 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.679 local terms energy: -86.572873 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -12.626 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -189.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981586 (E_RNA) where: Base-Base interactions energy: -128.101 where: short stacking energy: -50.546 Base-Backbone interact. energy: -1.405 local terms energy: -60.474878 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -342.678481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.678481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.678481 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.719 local terms energy: -107.102193 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -343.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850772 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.000 local terms energy: -99.123386 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.314 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: 417 Temperature: 1.000000 Total energy: -342.161246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.161246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.161246 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.034 local terms energy: -107.282291 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.418 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -328.840789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840789 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -98.681 Base-Backbone interact. energy: -0.001 local terms energy: -99.418725 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -13.899 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -324.477822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.477822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.477822 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.068 local terms energy: -97.289944 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -16.349 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -319.580254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580254 (E_RNA) where: Base-Base interactions energy: -222.942 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.003 local terms energy: -96.634392 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -29.773 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -319.456192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456192 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.038 local terms energy: -96.952194 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -27.039 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -299.255294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.255294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255294 (E_RNA) where: Base-Base interactions energy: -222.767 where: short stacking energy: -82.582 Base-Backbone interact. energy: -2.164 local terms energy: -74.324446 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -310.119276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.119276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.119276 (E_RNA) where: Base-Base interactions energy: -221.600 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.003 local terms energy: -88.516000 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -231.774532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.774532 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.736 local terms energy: -61.177613 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -347.423867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423867 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.134 local terms energy: -107.305023 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -341.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.376322 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.552 local terms energy: -106.712677 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -340.204805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.204805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.204805 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.097 local terms energy: -106.134931 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -327.557183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.557183 (E_RNA) where: Base-Base interactions energy: -225.213 where: short stacking energy: -99.036 Base-Backbone interact. energy: 0.753 local terms energy: -103.097253 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -325.742857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.742857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.742857 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.367 local terms energy: -94.234960 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -314.360212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.360212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360212 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.245 local terms energy: -97.771786 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -23.871 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: 418 Temperature: 1.200000 Total energy: -302.388177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.388177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.388177 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.432 local terms energy: -88.819905 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -310.036544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.036544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.036544 (E_RNA) where: Base-Base interactions energy: -225.752 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.082 local terms energy: -84.202186 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -299.932478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.932478 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.093 local terms energy: -89.982100 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -206.712917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.712917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.712917 (E_RNA) where: Base-Base interactions energy: -149.783 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.525 local terms energy: -56.405033 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -15.945 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -350.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.819472 (E_RNA) where: Base-Base interactions energy: -238.392 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.614 local terms energy: -111.814362 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -338.900842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.900842 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.469 local terms energy: -108.915505 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -30.776 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -334.432906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.432906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.432906 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.043 local terms energy: -100.352347 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.111 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -325.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817440 (E_RNA) where: Base-Base interactions energy: -225.418 where: short stacking energy: -92.226 Base-Backbone interact. energy: -1.121 local terms energy: -99.279013 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -27.932 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -314.972485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.972485 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.045 local terms energy: -84.213250 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -328.990553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.990553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.990553 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.723 local terms energy: -89.224512 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -23.285 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -285.678902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.678902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.678902 (E_RNA) where: Base-Base interactions energy: -194.766 where: short stacking energy: -81.174 Base-Backbone interact. energy: 0.011 local terms energy: -90.924191 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.900 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -298.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.652612 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.054 local terms energy: -92.939069 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -267.951514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.951514 (E_RNA) where: Base-Base interactions energy: -176.567 where: short stacking energy: -65.309 Base-Backbone interact. energy: 0.765 local terms energy: -92.149267 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -268.244761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.244761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.244761 (E_RNA) where: Base-Base interactions energy: -197.511 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.369 local terms energy: -70.364457 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -349.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809018 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -107.615 Base-Backbone interact. energy: -0.004 local terms energy: -105.207413 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -15.663 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -342.117145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.117145 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.136 local terms energy: -98.258295 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -339.218546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.218546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.218546 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.078 local terms energy: -101.298302 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -29.717 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -317.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.959235 (E_RNA) where: Base-Base interactions energy: -226.495 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.114 local terms energy: -91.350452 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -24.928 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -333.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.781265 (E_RNA) where: Base-Base interactions energy: -227.806 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.038 local terms energy: -105.937527 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -333.412209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.412209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.412209 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.381 local terms energy: -98.053147 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -301.603614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603614 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.315 local terms energy: -84.152298 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -305.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.997607 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.706 local terms energy: -92.902242 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.470 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -263.262134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.262134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262134 (E_RNA) where: Base-Base interactions energy: -175.190 where: short stacking energy: -78.196 Base-Backbone interact. energy: -1.028 local terms energy: -87.043663 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -254.338572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.338572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.338572 (E_RNA) where: Base-Base interactions energy: -178.015 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.071 local terms energy: -76.252491 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -348.644255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644255 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.180 local terms energy: -100.379922 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -27.887 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -340.613026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.613026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.613026 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -105.623 Base-Backbone interact. energy: -1.294 local terms energy: -98.423348 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -339.135672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.135672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135672 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -97.744 Base-Backbone interact. energy: -0.059 local terms energy: -104.466187 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -332.161215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.161215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.161215 (E_RNA) where: Base-Base interactions energy: -231.158 where: short stacking energy: -97.214 Base-Backbone interact. energy: -0.141 local terms energy: -100.862442 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -337.565459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.565459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.565459 (E_RNA) where: Base-Base interactions energy: -239.273 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.009 local terms energy: -98.283564 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -8.505 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -322.958576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.958576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.958576 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.086 local terms energy: -89.510761 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -303.571567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.571567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.571567 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -92.268 Base-Backbone interact. energy: 0.349 local terms energy: -89.723924 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -314.284272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.284272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.284272 (E_RNA) where: Base-Base interactions energy: -221.085 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.728 local terms energy: -92.470649 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -23.274 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -293.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.450192 (E_RNA) where: Base-Base interactions energy: -203.574 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.025 local terms energy: -89.851371 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -245.237111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.237111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.237111 (E_RNA) where: Base-Base interactions energy: -164.978 where: short stacking energy: -70.960 Base-Backbone interact. energy: -0.544 local terms energy: -79.714845 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -340.420642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.420642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.420642 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.086 local terms energy: -96.176435 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -26.322 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -337.785566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.785566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.785566 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.712 local terms energy: -104.646857 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -30.623 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -339.447140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.447140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.447140 (E_RNA) where: Base-Base interactions energy: -237.476 where: short stacking energy: -100.216 Base-Backbone interact. energy: 0.036 local terms energy: -102.006484 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.322 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -338.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.549319 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.472 local terms energy: -99.381099 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.763 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -323.344962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344962 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.068 local terms energy: -101.339716 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.231 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: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -325.180976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180976 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.009 local terms energy: -97.593568 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -311.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.366741 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.107 local terms energy: -94.241058 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -29.244 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: 422 Temperature: 1.250000 Total energy: -307.231999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.231999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.231999 (E_RNA) where: Base-Base interactions energy: -220.909 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.118 local terms energy: -86.204992 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -309.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.847836 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.215 local terms energy: -83.833834 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -10.360 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -272.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.396273 (E_RNA) where: Base-Base interactions energy: -199.851 where: short stacking energy: -95.505 Base-Backbone interact. energy: -0.107 local terms energy: -72.438274 where: bonds (distance) C4'-P energy: 0.019 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -26.067 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: 423 Temperature: 0.900000 Total energy: -347.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.900281 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.176 local terms energy: -105.228847 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.463 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -337.992750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992750 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.100 local terms energy: -99.541893 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -338.191161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.191161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.191161 (E_RNA) where: Base-Base interactions energy: -239.346 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.019 local terms energy: -98.825846 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.451 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -340.485171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.485171 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.748 local terms energy: -93.987944 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -23.786 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -319.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004072 (E_RNA) where: Base-Base interactions energy: -218.866 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.256 local terms energy: -99.881993 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -325.160674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.160674 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.717 local terms energy: -104.377483 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.480 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -315.836630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836630 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.795 local terms energy: -99.429595 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -304.242195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.242195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.242195 (E_RNA) where: Base-Base interactions energy: -212.498 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.243 local terms energy: -91.501288 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -286.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.930712 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.090 local terms energy: -77.317410 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -302.859889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.859889 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -90.293 Base-Backbone interact. energy: -0.063 local terms energy: -86.698981 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.655 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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -352.916352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916352 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.120 local terms energy: -102.369932 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -12.510 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -338.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950868 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.080 local terms energy: -97.719748 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.364 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -342.934505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934505 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.497 local terms energy: -98.747979 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -24.645 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -335.384580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.384580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.384580 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.007 local terms energy: -103.452421 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -25.133 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -329.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763530 (E_RNA) where: Base-Base interactions energy: -223.491 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.167 local terms energy: -106.104899 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -315.740708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.740708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.740708 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.858 local terms energy: -94.544145 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -26.067 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -306.491860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.491860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.491860 (E_RNA) where: Base-Base interactions energy: -210.546 where: short stacking energy: -84.690 Base-Backbone interact. energy: 0.775 local terms energy: -96.721031 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -300.978701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978701 (E_RNA) where: Base-Base interactions energy: -210.163 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.221 local terms energy: -90.594503 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -299.417157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.417157 (E_RNA) where: Base-Base interactions energy: -216.507 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.043 local terms energy: -82.866825 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -239.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.540797 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.059 local terms energy: -81.437354 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -349.209922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209922 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.027 local terms energy: -100.685894 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -340.097756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.097756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.097756 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.081 local terms energy: -99.672146 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -24.399 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -337.058010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.058010 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -103.440 Base-Backbone interact. energy: -0.073 local terms energy: -94.421604 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -336.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987239 (E_RNA) where: Base-Base interactions energy: -237.879 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.089 local terms energy: -99.018855 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -13.217 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -323.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.038263 (E_RNA) where: Base-Base interactions energy: -221.680 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.025 local terms energy: -101.334004 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -320.131243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.131243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.131243 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.223 local terms energy: -86.155220 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.305 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -310.612490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.612490 (E_RNA) where: Base-Base interactions energy: -221.917 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.026 local terms energy: -88.669584 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -298.009261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.009261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.009261 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.076 local terms energy: -86.017032 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -26.313 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -293.453873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.453873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.453873 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -77.382 Base-Backbone interact. energy: -1.329 local terms energy: -87.248934 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.385 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -221.408020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.408020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408020 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.158 local terms energy: -66.991374 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -11.432 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -347.143743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.143743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.143743 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.006 local terms energy: -100.759437 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -17.388 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -337.474971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.474971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.474971 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -86.082 Base-Backbone interact. energy: -1.541 local terms energy: -97.922766 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -347.713825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.713825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.713825 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -108.559 Base-Backbone interact. energy: 0.630 local terms energy: -102.200493 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -334.556126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.556126 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.723 local terms energy: -92.526590 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -318.604101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.604101 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.083 local terms energy: -89.192751 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -24.987 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -325.393096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.393096 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.003 local terms energy: -106.482474 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -303.497347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.497347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497347 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.037 local terms energy: -86.627479 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -259.642605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.642605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642605 (E_RNA) where: Base-Base interactions energy: -184.537 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.396 local terms energy: -74.710182 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -293.077879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.077879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.077879 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -90.667 Base-Backbone interact. energy: 1.336 local terms energy: -73.959734 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -18.586 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -229.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.967136 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -66.030 Base-Backbone interact. energy: -1.028 local terms energy: -84.040398 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -345.965665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965665 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.007 local terms energy: -108.425754 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -31.238 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -337.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714467 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.125 local terms energy: -108.595596 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -332.036090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036090 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.302 local terms energy: -95.425259 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -338.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.937708 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.171 local terms energy: -102.793382 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -331.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.740499 (E_RNA) where: Base-Base interactions energy: -233.127 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.170 local terms energy: -98.443046 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -27.014 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -319.230829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.230829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.230829 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.711 local terms energy: -84.797529 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.537 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -321.372787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.372787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.372787 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.259 local terms energy: -95.923016 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -307.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.244853 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.004 local terms energy: -84.365169 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -26.818 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -297.981968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.981968 (E_RNA) where: Base-Base interactions energy: -207.526 where: short stacking energy: -86.890 Base-Backbone interact. energy: -0.398 local terms energy: -90.058199 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -231.545246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.545246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.545246 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -72.043 Base-Backbone interact. energy: -1.090 local terms energy: -80.276590 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -17.426 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: 428 Temperature: 0.900000 Total energy: -345.574328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574328 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.007 local terms energy: -100.925886 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -15.502 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -349.302471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.302471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.302471 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.067 local terms energy: -108.863697 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -334.527702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.527702 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -95.116 Base-Backbone interact. energy: 0.138 local terms energy: -100.311565 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -327.387075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.387075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.387075 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.091 local terms energy: -92.943954 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -325.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576156 (E_RNA) where: Base-Base interactions energy: -229.919 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.747 local terms energy: -94.909931 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -321.787147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.787147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.787147 (E_RNA) where: Base-Base interactions energy: -225.480 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.790 local terms energy: -95.517317 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -25.655 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -309.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641843 (E_RNA) where: Base-Base interactions energy: -211.489 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.112 local terms energy: -98.040783 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -304.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.320995 (E_RNA) where: Base-Base interactions energy: -212.162 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.696 local terms energy: -91.463434 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -23.058 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -296.697393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.697393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697393 (E_RNA) where: Base-Base interactions energy: -211.868 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.002 local terms energy: -84.826666 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -184.680911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.680911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.680911 (E_RNA) where: Base-Base interactions energy: -121.642 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.046 local terms energy: -62.992803 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -341.017341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017341 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.459 local terms energy: -102.817255 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -27.545 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -345.740726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.740726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.740726 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -97.721 Base-Backbone interact. energy: -1.732 local terms energy: -102.039790 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -334.621954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.621954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.621954 (E_RNA) where: Base-Base interactions energy: -229.822 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.594 local terms energy: -104.206716 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -338.335326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.335326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.335326 (E_RNA) where: Base-Base interactions energy: -238.969 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.801 local terms energy: -98.564804 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -320.741546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741546 (E_RNA) where: Base-Base interactions energy: -228.943 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.046 local terms energy: -91.752317 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -319.661923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.661923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.661923 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.113 local terms energy: -89.989787 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -315.025814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.025814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.025814 (E_RNA) where: Base-Base interactions energy: -224.468 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.138 local terms energy: -90.419897 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -304.418363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.418363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418363 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.044 local terms energy: -87.969199 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -302.556543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.556543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.556543 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -82.412 Base-Backbone interact. energy: -0.003 local terms energy: -94.122318 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -23.274 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -187.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.268285 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.092 local terms energy: -68.496100 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -347.753064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.753064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.753064 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.083 local terms energy: -102.511179 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -338.659555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.659555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.659555 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.620 local terms energy: -98.231534 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -340.589268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.589268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.589268 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.056 local terms energy: -104.729442 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.670 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -336.321218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321218 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.063 local terms energy: -105.939969 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -328.032469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032469 (E_RNA) where: Base-Base interactions energy: -234.447 where: short stacking energy: -102.462 Base-Backbone interact. energy: 0.770 local terms energy: -94.355289 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -336.877877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.877877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.877877 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -92.371 Base-Backbone interact. energy: -0.110 local terms energy: -96.584316 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -291.207656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.207656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.207656 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.013 local terms energy: -85.570259 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -304.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.848409 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.230 local terms energy: -80.694131 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -28.888 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -260.703972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703972 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -73.440 Base-Backbone interact. energy: 0.826 local terms energy: -87.893447 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -24.210 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -209.951912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.951912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.951912 (E_RNA) where: Base-Base interactions energy: -140.050 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.153 local terms energy: -69.748926 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -346.750850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750850 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.100 local terms energy: -113.518130 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -345.556781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556781 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.133 local terms energy: -101.013802 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -24.314 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -318.419126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.419126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.419126 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -90.633 Base-Backbone interact. energy: -0.062 local terms energy: -91.154875 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -340.079515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.079515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.079515 (E_RNA) where: Base-Base interactions energy: -246.427 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.085 local terms energy: -93.566548 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -28.899 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -324.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.408031 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.004 local terms energy: -97.942465 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -31.107 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -313.612390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.612390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.612390 (E_RNA) where: Base-Base interactions energy: -225.576 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.048 local terms energy: -87.988368 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -319.389767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.389767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.389767 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.129 local terms energy: -91.431167 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -20.257 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -294.600775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.600775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.600775 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.301 local terms energy: -81.707807 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.544 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -264.901770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.901770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.901770 (E_RNA) where: Base-Base interactions energy: -182.070 where: short stacking energy: -85.825 Base-Backbone interact. energy: -0.103 local terms energy: -82.727941 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -206.239535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.239535 (E_RNA) where: Base-Base interactions energy: -133.460 where: short stacking energy: -63.909 Base-Backbone interact. energy: 0.230 local terms energy: -73.009712 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -346.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.977911 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.605 local terms energy: -96.328403 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -341.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.646341 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.350 local terms energy: -107.602535 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -335.105534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.105534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.105534 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.247 local terms energy: -100.061274 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -311.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.172293 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.080 local terms energy: -84.277081 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -339.504946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.504946 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.081 local terms energy: -103.313058 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -13.151 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -320.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.023617 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.781 local terms energy: -100.356584 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -307.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232323 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.594 local terms energy: -87.567165 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.809 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -282.003856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.003856 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.410 local terms energy: -82.589147 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -268.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.711693 (E_RNA) where: Base-Base interactions energy: -187.704 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.254 local terms energy: -80.753519 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -223.783968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.783968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.783968 (E_RNA) where: Base-Base interactions energy: -161.592 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.073 local terms energy: -62.118698 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -17.803 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -342.066533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.066533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.066533 (E_RNA) where: Base-Base interactions energy: -242.640 where: short stacking energy: -102.246 Base-Backbone interact. energy: -0.065 local terms energy: -99.362006 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -345.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.727891 (E_RNA) where: Base-Base interactions energy: -241.577 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.001 local terms energy: -104.150067 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -30.090 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -337.124736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.124736 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.429 local terms energy: -97.186097 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -14.194 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -332.412681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.412681 (E_RNA) where: Base-Base interactions energy: -230.589 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.003 local terms energy: -101.820674 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.253 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -325.689970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.689970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.689970 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -97.534 Base-Backbone interact. energy: -0.089 local terms energy: -98.667210 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -327.399698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.399698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.399698 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.209 local terms energy: -87.996791 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -307.420694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.420694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.420694 (E_RNA) where: Base-Base interactions energy: -230.477 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.084 local terms energy: -76.859211 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -6.756 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -317.177796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.177796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.177796 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -89.727 Base-Backbone interact. energy: 0.245 local terms energy: -88.063597 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -24.699 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -276.912821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.912821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.912821 (E_RNA) where: Base-Base interactions energy: -189.496 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.105 local terms energy: -87.311201 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -186.599504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.599504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599504 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.082 local terms energy: -70.568956 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -10.648 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -352.252748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.252748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.252748 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.027 local terms energy: -101.897243 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -344.622778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.622778 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.099 local terms energy: -95.810018 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -343.543170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543170 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.002 local terms energy: -107.980988 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.557 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -330.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.496760 (E_RNA) where: Base-Base interactions energy: -221.893 where: short stacking energy: -95.072 Base-Backbone interact. energy: -1.054 local terms energy: -107.550056 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -322.490163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.490163 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.488 local terms energy: -98.989515 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -26.481 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -319.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.159374 (E_RNA) where: Base-Base interactions energy: -227.169 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.134 local terms energy: -91.855661 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -311.728285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.728285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.728285 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.015 local terms energy: -86.752920 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -313.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.755959 (E_RNA) where: Base-Base interactions energy: -231.011 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.054 local terms energy: -82.691012 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -296.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491521 (E_RNA) where: Base-Base interactions energy: -211.049 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.083 local terms energy: -85.360261 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -180.492361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.492361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.492361 (E_RNA) where: Base-Base interactions energy: -104.329 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.445 local terms energy: -75.718475 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -9.504 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -353.223438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.223438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.223438 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.434 local terms energy: -104.297625 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -24.892 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -348.556104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.556104 (E_RNA) where: Base-Base interactions energy: -243.892 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.387 local terms energy: -104.277188 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.488 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -333.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.747450 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.002 local terms energy: -98.213590 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.449 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -334.979928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.979928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.979928 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.034 local terms energy: -97.809150 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.481 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -318.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.530605 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.026 local terms energy: -98.703051 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -28.344 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -313.975385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975385 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.097 local terms energy: -86.227560 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -20.117 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -289.292784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.292784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.292784 (E_RNA) where: Base-Base interactions energy: -215.214 where: short stacking energy: -71.246 Base-Backbone interact. energy: -1.011 local terms energy: -73.068375 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -313.726215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.726215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726215 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -90.293 Base-Backbone interact. energy: -0.010 local terms energy: -79.245061 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -304.604879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.604879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.604879 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.152 local terms energy: -86.909344 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -25.918 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -167.788679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.788679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.788679 (E_RNA) where: Base-Base interactions energy: -104.562 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.569 local terms energy: -62.657553 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -340.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121107 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.154 local terms energy: -99.818035 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -344.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759798 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -101.008 Base-Backbone interact. energy: -0.322 local terms energy: -100.308336 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.803 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -344.276484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.276484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.276484 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.002 local terms energy: -102.303872 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -343.973014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.973014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.973014 (E_RNA) where: Base-Base interactions energy: -246.404 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.690 local terms energy: -96.879316 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -12.788 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -338.790117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.790117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.790117 (E_RNA) where: Base-Base interactions energy: -242.653 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.276 local terms energy: -95.861240 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -320.840138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.840138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840138 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.434 local terms energy: -94.471124 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.590 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -315.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.186633 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.266 local terms energy: -97.219537 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -302.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974451 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.586 local terms energy: -89.098719 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -24.486 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: 436 Temperature: 1.300000 Total energy: -305.895437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.895437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.895437 (E_RNA) where: Base-Base interactions energy: -216.251 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.042 local terms energy: -89.602111 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -204.268165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.268165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.268165 (E_RNA) where: Base-Base interactions energy: -130.323 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.076 local terms energy: -73.868950 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -339.636370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.636370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.636370 (E_RNA) where: Base-Base interactions energy: -241.223 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.069 local terms energy: -98.344695 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -342.572798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.572798 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.787 local terms energy: -105.271634 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -336.198029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198029 (E_RNA) where: Base-Base interactions energy: -228.243 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.016 local terms energy: -107.939128 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -331.854384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854384 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.194 local terms energy: -100.965457 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.286 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -323.330509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.330509 (E_RNA) where: Base-Base interactions energy: -227.642 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.003 local terms energy: -95.685519 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -27.953 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -329.291491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.291491 (E_RNA) where: Base-Base interactions energy: -226.840 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.018 local terms energy: -102.433242 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -29.201 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -299.023495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.023495 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.058 local terms energy: -91.656611 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -23.612 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -314.142583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.142583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.142583 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -97.013 Base-Backbone interact. energy: 2.046 local terms energy: -93.770918 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -25.443 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -298.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.112138 (E_RNA) where: Base-Base interactions energy: -212.880 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.288 local terms energy: -84.943529 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -259.776625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.776625 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.216 local terms energy: -76.827464 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.949 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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -346.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723547 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -93.504 Base-Backbone interact. energy: -1.263 local terms energy: -100.654831 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -339.564804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.564804 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -94.052 Base-Backbone interact. energy: -1.019 local terms energy: -109.512140 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -31.745 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -341.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.400684 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.420 local terms energy: -106.195226 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -332.749388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.749388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.749388 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.007 local terms energy: -95.249532 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -327.321415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321415 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.407 local terms energy: -91.280199 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -319.621344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.621344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.621344 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -94.953 Base-Backbone interact. energy: 1.133 local terms energy: -105.111949 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -307.344710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.344710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.344710 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.001 local terms energy: -102.976805 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -304.950423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.950423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950423 (E_RNA) where: Base-Base interactions energy: -222.598 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.176 local terms energy: -82.176640 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -292.584102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584102 (E_RNA) where: Base-Base interactions energy: -212.936 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.162 local terms energy: -79.485851 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -286.246523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.246523 (E_RNA) where: Base-Base interactions energy: -195.663 where: short stacking energy: -82.688 Base-Backbone interact. energy: -0.283 local terms energy: -90.299736 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -343.911684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.911684 (E_RNA) where: Base-Base interactions energy: -239.456 where: short stacking energy: -95.368 Base-Backbone interact. energy: -0.120 local terms energy: -104.336071 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.138 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -346.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168868 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -97.951 Base-Backbone interact. energy: 1.180 local terms energy: -102.162121 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -27.195 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -350.153758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.153758 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.166 local terms energy: -111.033152 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -29.205 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: 439 Temperature: 1.050000 Total energy: -328.544093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544093 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.853 local terms energy: -102.152522 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -319.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.880545 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.005 local terms energy: -100.285719 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -27.833 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -305.493832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.493832 (E_RNA) where: Base-Base interactions energy: -217.782 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.120 local terms energy: -87.592133 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.493 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -328.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.752230 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.239 local terms energy: -97.201019 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.178 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -302.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.828794 (E_RNA) where: Base-Base interactions energy: -228.290 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.902 local terms energy: -73.637321 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -21.976 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -308.748770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.748770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.748770 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.041 local terms energy: -91.406828 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -285.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.241295 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.938 local terms energy: -77.276714 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -346.609494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.609494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609494 (E_RNA) where: Base-Base interactions energy: -247.125 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.064 local terms energy: -99.421018 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -338.028443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.028443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028443 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -97.615 Base-Backbone interact. energy: 0.164 local terms energy: -96.592824 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -337.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.651556 (E_RNA) where: Base-Base interactions energy: -246.843 where: short stacking energy: -104.052 Base-Backbone interact. energy: 0.069 local terms energy: -90.877041 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -26.297 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -328.570649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.570649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.570649 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.304 local terms energy: -93.575570 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.262 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -315.073440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.073440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.073440 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.338 local terms energy: -100.907662 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.708 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -318.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812272 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.338 local terms energy: -97.573058 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -22.302 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -296.356113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.356113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.356113 (E_RNA) where: Base-Base interactions energy: -217.458 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.268 local terms energy: -78.630260 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -303.417723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.417723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.417723 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -79.038 Base-Backbone interact. energy: -0.075 local terms energy: -87.463726 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -292.523088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523088 (E_RNA) where: Base-Base interactions energy: -196.145 where: short stacking energy: -83.266 Base-Backbone interact. energy: -1.546 local terms energy: -94.832252 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -287.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.958933 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.245 local terms energy: -77.443588 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -8.807 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -348.733395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.733395 (E_RNA) where: Base-Base interactions energy: -243.581 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.580 local terms energy: -105.733075 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -342.260543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.260543 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -91.026 Base-Backbone interact. energy: -1.157 local terms energy: -96.749328 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.253 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -333.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.267304 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.050 local terms energy: -83.366594 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -319.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.840564 (E_RNA) where: Base-Base interactions energy: -220.926 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.069 local terms energy: -98.845005 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -311.687505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.687505 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.377 local terms energy: -97.175130 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -28.746 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -318.483310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.483310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.483310 (E_RNA) where: Base-Base interactions energy: -225.323 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.338 local terms energy: -92.822207 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -319.329298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.329298 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.113 local terms energy: -89.591070 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -301.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.384312 (E_RNA) where: Base-Base interactions energy: -215.810 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.911 local terms energy: -84.663357 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -294.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.202596 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.136 local terms energy: -85.687707 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -283.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.733221 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.094 local terms energy: -84.729766 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -19.679 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -349.751019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.751019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751019 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -107.463 Base-Backbone interact. energy: -1.273 local terms energy: -110.773983 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -337.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013255 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.198 local terms energy: -92.020200 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -336.287366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.287366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.287366 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.004 local terms energy: -97.819697 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.211 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -334.848891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.848891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.848891 (E_RNA) where: Base-Base interactions energy: -232.886 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.001 local terms energy: -101.961842 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -327.279062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.279062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.279062 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.044 local terms energy: -96.152067 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -306.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578568 (E_RNA) where: Base-Base interactions energy: -212.317 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.073 local terms energy: -94.188485 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -312.471988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.471988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471988 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -87.927 Base-Backbone interact. energy: -1.019 local terms energy: -96.267862 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -295.738944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738944 (E_RNA) where: Base-Base interactions energy: -209.456 where: short stacking energy: -79.314 Base-Backbone interact. energy: -0.009 local terms energy: -86.274495 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -308.063532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.063532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.063532 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.175 local terms energy: -92.478744 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -247.120477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.120477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.120477 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -73.181 Base-Backbone interact. energy: 0.705 local terms energy: -62.099530 where: bonds (distance) C4'-P energy: -6.153 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -351.856271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856271 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.137 local terms energy: -111.402419 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -342.532587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.532587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.532587 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.101 local terms energy: -97.657706 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.377 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: 443 Temperature: 1.000000 Total energy: -346.297103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297103 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -97.248 Base-Backbone interact. energy: -2.943 local terms energy: -95.383503 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -332.420219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.420219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.420219 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.018 local terms energy: -103.032416 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -323.083759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083759 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -95.386 Base-Backbone interact. energy: -2.184 local terms energy: -85.727699 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -23.987 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -322.951228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.951228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.951228 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.388 local terms energy: -98.167546 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -307.706633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.706633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.706633 (E_RNA) where: Base-Base interactions energy: -216.569 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.148 local terms energy: -90.990327 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -302.326843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326843 (E_RNA) where: Base-Base interactions energy: -210.107 where: short stacking energy: -87.026 Base-Backbone interact. energy: 0.594 local terms energy: -92.813561 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -301.166306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.166306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.166306 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.497 local terms energy: -83.676347 where: bonds (distance) C4'-P energy: -3.186 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -231.209698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.209698 (E_RNA) where: Base-Base interactions energy: -152.076 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.874 local terms energy: -78.260007 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -352.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706621 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.867 local terms energy: -105.609644 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -349.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.283362 (E_RNA) where: Base-Base interactions energy: -243.093 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.239 local terms energy: -105.951680 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -337.252603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.252603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252603 (E_RNA) where: Base-Base interactions energy: -231.709 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.012 local terms energy: -105.531498 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -327.230637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230637 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.099 local terms energy: -97.428676 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -327.612689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.612689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.612689 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -95.263 Base-Backbone interact. energy: 0.632 local terms energy: -101.789128 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -17.460 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -323.108535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.108535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.108535 (E_RNA) where: Base-Base interactions energy: -228.582 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.036 local terms energy: -94.490191 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.498 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -324.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.768204 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.064 local terms energy: -99.534344 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -308.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.701380 (E_RNA) where: Base-Base interactions energy: -221.197 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.193 local terms energy: -87.311432 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -288.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.985058 (E_RNA) where: Base-Base interactions energy: -201.015 where: short stacking energy: -79.067 Base-Backbone interact. energy: 0.429 local terms energy: -88.399038 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -25.151 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -198.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.412799 (E_RNA) where: Base-Base interactions energy: -144.027 where: short stacking energy: -59.632 Base-Backbone interact. energy: 2.931 local terms energy: -57.316945 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -344.416319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.416319 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.002 local terms energy: -105.064299 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -30.967 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -347.089266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.089266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.089266 (E_RNA) where: Base-Base interactions energy: -244.247 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.843 local terms energy: -101.999223 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.318 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -339.543569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543569 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.583 local terms energy: -103.201313 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -28.675 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -333.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358631 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.118 local terms energy: -85.204143 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -329.225246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.225246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225246 (E_RNA) where: Base-Base interactions energy: -231.538 where: short stacking energy: -97.126 Base-Backbone interact. energy: 0.484 local terms energy: -98.170809 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -320.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877374 (E_RNA) where: Base-Base interactions energy: -228.943 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.902 local terms energy: -91.032696 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -24.584 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -319.663132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.663132 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.005 local terms energy: -94.357104 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -300.585420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.585420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585420 (E_RNA) where: Base-Base interactions energy: -204.545 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.715 local terms energy: -95.325126 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -16.364 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -273.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.453343 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.063 local terms energy: -79.035010 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -23.567 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: 445 Temperature: 1.350000 Total energy: -173.398889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.398889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.398889 (E_RNA) where: Base-Base interactions energy: -113.866 where: short stacking energy: -52.048 Base-Backbone interact. energy: 0.796 local terms energy: -60.329062 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -349.039318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.039318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.039318 (E_RNA) where: Base-Base interactions energy: -247.357 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.249 local terms energy: -101.433407 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -342.156300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156300 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.290 local terms energy: -100.877727 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -14.703 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -330.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931432 (E_RNA) where: Base-Base interactions energy: -239.544 where: short stacking energy: -93.420 Base-Backbone interact. energy: -0.044 local terms energy: -91.342946 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -330.994367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994367 (E_RNA) where: Base-Base interactions energy: -227.102 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.096 local terms energy: -103.796423 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -29.453 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -331.352050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.352050 (E_RNA) where: Base-Base interactions energy: -239.490 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.185 local terms energy: -91.676283 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -327.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505778 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.125 local terms energy: -94.216767 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -315.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366512 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.241 local terms energy: -94.608652 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -306.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.310085 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.897 local terms energy: -94.187009 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -27.995 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -276.215033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.215033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.215033 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.031 local terms energy: -74.390872 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -168.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.413334 (E_RNA) where: Base-Base interactions energy: -107.053 where: short stacking energy: -43.950 Base-Backbone interact. energy: 3.354 local terms energy: -64.714507 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -349.667147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667147 (E_RNA) where: Base-Base interactions energy: -239.354 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.183 local terms energy: -110.129625 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -351.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.689529 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.071 local terms energy: -108.678283 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -29.235 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -329.289403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.289403 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.448 local terms energy: -99.483517 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -340.067650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.067650 (E_RNA) where: Base-Base interactions energy: -237.174 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.001 local terms energy: -102.893061 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -328.899244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899244 (E_RNA) where: Base-Base interactions energy: -231.501 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.088 local terms energy: -97.309566 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.012 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -319.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.002644 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -89.124 Base-Backbone interact. energy: 0.240 local terms energy: -99.368644 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -318.097988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097988 (E_RNA) where: Base-Base interactions energy: -223.179 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.004 local terms energy: -94.914536 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -285.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.230821 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.101 local terms energy: -92.079039 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -241.824308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.824308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824308 (E_RNA) where: Base-Base interactions energy: -166.166 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.727 local terms energy: -74.932037 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -11.441 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -266.720455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.720455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.720455 (E_RNA) where: Base-Base interactions energy: -193.934 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.577 local terms energy: -72.209709 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -17.531 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -351.245759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.245759 (E_RNA) where: Base-Base interactions energy: -242.912 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.122 local terms energy: -108.211201 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -342.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.694752 (E_RNA) where: Base-Base interactions energy: -242.019 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.030 local terms energy: -100.646015 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -340.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.929940 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.294 local terms energy: -102.455455 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -335.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472157 (E_RNA) where: Base-Base interactions energy: -230.894 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.285 local terms energy: -104.293159 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.441 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -325.148920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.148920 (E_RNA) where: Base-Base interactions energy: -222.542 where: short stacking energy: -97.225 Base-Backbone interact. energy: 0.648 local terms energy: -103.255110 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.951 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -332.973465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.973465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.973465 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.072 local terms energy: -93.563179 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -320.773986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773986 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.003 local terms energy: -101.853846 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.685 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -303.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980086 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.074 local terms energy: -80.813412 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -297.356215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.356215 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -89.506 Base-Backbone interact. energy: 0.077 local terms energy: -75.386692 where: bonds (distance) C4'-P energy: -5.504 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -258.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.098619 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -78.282 Base-Backbone interact. energy: 1.241 local terms energy: -72.512723 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -349.157818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157818 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.183 local terms energy: -102.973709 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -17.414 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -346.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.589866 (E_RNA) where: Base-Base interactions energy: -241.784 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.757 local terms energy: -104.048170 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.072 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -327.754079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754079 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.148 local terms energy: -99.949919 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -333.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914210 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.035 local terms energy: -102.118340 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -334.722998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.722998 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -86.803 Base-Backbone interact. energy: -1.495 local terms energy: -102.919489 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -317.429715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.429715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.429715 (E_RNA) where: Base-Base interactions energy: -207.648 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.002 local terms energy: -109.779669 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -29.474 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -317.192652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192652 (E_RNA) where: Base-Base interactions energy: -227.786 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.010 local terms energy: -89.396065 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -22.034 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -300.881668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881668 (E_RNA) where: Base-Base interactions energy: -210.383 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.141 local terms energy: -90.357836 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -271.314615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.314615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.314615 (E_RNA) where: Base-Base interactions energy: -185.481 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.196 local terms energy: -85.637102 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -12.393 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -237.146977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146977 (E_RNA) where: Base-Base interactions energy: -162.210 where: short stacking energy: -66.719 Base-Backbone interact. energy: -0.685 local terms energy: -74.252216 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -12.070 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -347.874623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.874623 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.129 local terms energy: -106.891313 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -340.669642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669642 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.001 local terms energy: -103.330464 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -334.170996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.170996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.170996 (E_RNA) where: Base-Base interactions energy: -234.842 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.190 local terms energy: -99.138526 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -26.255 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -315.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.507356 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.857 local terms energy: -94.092325 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -12.997 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -322.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957039 (E_RNA) where: Base-Base interactions energy: -228.818 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.012 local terms energy: -94.127064 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -28.480 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -317.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589356 (E_RNA) where: Base-Base interactions energy: -228.624 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.392 local terms energy: -88.573321 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -289.896519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.896519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.896519 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.378 local terms energy: -89.967401 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -305.864617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.864617 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -89.968 Base-Backbone interact. energy: 0.250 local terms energy: -87.870327 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.019 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -219.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.571265 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.027 local terms energy: -67.518010 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -300.780703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.780703 (E_RNA) where: Base-Base interactions energy: -213.208 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.004 local terms energy: -87.567978 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -345.505947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505947 (E_RNA) where: Base-Base interactions energy: -238.130 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.026 local terms energy: -107.350006 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -29.077 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -350.406918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.406918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406918 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.355 local terms energy: -108.975902 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -29.701 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -348.639910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639910 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.171 local terms energy: -109.203556 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -28.437 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -333.937935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.937935 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.002 local terms energy: -99.001652 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -330.059285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.059285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.059285 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -85.934 Base-Backbone interact. energy: -1.198 local terms energy: -93.906461 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -316.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.396230 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.032 local terms energy: -91.120924 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -322.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.873198 (E_RNA) where: Base-Base interactions energy: -228.267 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.641 local terms energy: -93.964631 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -17.123 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: 451 Temperature: 1.250000 Total energy: -309.129196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.129196 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.032 local terms energy: -84.555998 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -24.236 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -268.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.926546 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.478 local terms energy: -70.441587 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -279.499487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.499487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.499487 (E_RNA) where: Base-Base interactions energy: -190.885 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.323 local terms energy: -88.291404 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -10.510 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -345.228197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.228197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.228197 (E_RNA) where: Base-Base interactions energy: -244.362 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.738 local terms energy: -100.127981 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -343.556977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.556977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.556977 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.127 local terms energy: -96.577077 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -28.026 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -337.292447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.292447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.292447 (E_RNA) where: Base-Base interactions energy: -232.597 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.242 local terms energy: -104.452945 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -339.643115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.643115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.643115 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.138 local terms energy: -100.545867 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -29.515 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: 452 Temperature: 1.100000 Total energy: -327.297455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.297455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297455 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.098 local terms energy: -90.985340 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -311.680560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.680560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680560 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.090 local terms energy: -95.893213 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -16.903 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -308.178322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.178322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.178322 (E_RNA) where: Base-Base interactions energy: -218.663 where: short stacking energy: -87.871 Base-Backbone interact. energy: -1.387 local terms energy: -88.128609 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -25.073 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -312.386626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.386626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.386626 (E_RNA) where: Base-Base interactions energy: -218.559 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.259 local terms energy: -93.569053 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -265.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.728072 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.508 local terms energy: -85.459170 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -294.148789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.148789 (E_RNA) where: Base-Base interactions energy: -203.565 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.002 local terms energy: -90.582026 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -26.911 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -347.998844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.998844 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -105.679 Base-Backbone interact. energy: -0.001 local terms energy: -106.314861 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -27.941 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -346.264236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.264236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.264236 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.032 local terms energy: -104.004218 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -27.499 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -342.817475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.817475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817475 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.045 local terms energy: -109.653780 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.137 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -332.583849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.583849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.583849 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.668 local terms energy: -102.102356 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.221 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -326.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.921896 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -96.793 Base-Backbone interact. energy: -0.375 local terms energy: -88.718008 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -321.056574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.056574 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.595 local terms energy: -85.709472 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -27.033 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -321.815016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.815016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.815016 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -90.202 Base-Backbone interact. energy: 0.721 local terms energy: -102.512035 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.872 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -307.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.440818 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.778 local terms energy: -97.192445 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -269.213676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.213676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.213676 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.168 local terms energy: -84.543179 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -18.478 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -266.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.504092 (E_RNA) where: Base-Base interactions energy: -184.367 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.020 local terms energy: -82.117117 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -349.470305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.470305 (E_RNA) where: Base-Base interactions energy: -243.678 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.004 local terms energy: -105.788121 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -30.967 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -340.553638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553638 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -107.195 Base-Backbone interact. energy: -1.491 local terms energy: -102.376422 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -340.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216380 (E_RNA) where: Base-Base interactions energy: -229.248 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.379 local terms energy: -110.589319 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.534 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -327.581085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.581085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.581085 (E_RNA) where: Base-Base interactions energy: -224.887 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.021 local terms energy: -102.673048 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -325.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249945 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.521 local terms energy: -92.354500 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -324.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.284745 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.248 local terms energy: -96.468415 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -305.739301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.739301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739301 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.120 local terms energy: -82.608195 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -307.194820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194820 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.180 local terms energy: -95.676491 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -28.218 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -268.630130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.630130 (E_RNA) where: Base-Base interactions energy: -194.268 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.331 local terms energy: -74.031672 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -3.796 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -22.140 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -296.353138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.353138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353138 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.212 local terms energy: -87.642632 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -25.616 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -355.182306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182306 (E_RNA) where: Base-Base interactions energy: -245.478 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.401 local terms energy: -109.303521 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -337.312130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.312130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312130 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.062 local terms energy: -97.272705 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -343.294248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.294248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.294248 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.004 local terms energy: -107.074505 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.066 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -325.904247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.904247 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -97.787 Base-Backbone interact. energy: 0.116 local terms energy: -101.963932 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -14.072 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -325.972883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.972883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.972883 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.092 local terms energy: -87.378634 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -326.479212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.479212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.479212 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -97.916 Base-Backbone interact. energy: 1.231 local terms energy: -95.335315 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -27.346 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: 455 Temperature: 1.200000 Total energy: -285.746398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.746398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.746398 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.430 local terms energy: -83.060886 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -19.003 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -321.895380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.895380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895380 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.056 local terms energy: -92.221856 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -16.120 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -278.864760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.864760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.864760 (E_RNA) where: Base-Base interactions energy: -199.010 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.073 local terms energy: -79.781630 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -298.172034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.172034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.172034 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.103 local terms energy: -77.175689 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -346.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533758 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -102.078 Base-Backbone interact. energy: -1.308 local terms energy: -106.778424 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -339.120938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.120938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.120938 (E_RNA) where: Base-Base interactions energy: -240.330 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.069 local terms energy: -98.721747 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -17.877 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -343.829133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.829133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.829133 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.005 local terms energy: -99.554622 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -330.937016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937016 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.645 local terms energy: -87.452808 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -325.850527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.850527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850527 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.043 local terms energy: -100.049055 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -325.208030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208030 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.000 local terms energy: -101.056907 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -28.161 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -288.808394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.808394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.808394 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.197 local terms energy: -78.499818 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -16.898 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -293.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.179324 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.404 local terms energy: -81.429632 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -286.796385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.796385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.796385 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.150 local terms energy: -85.505836 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -265.644913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.644913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.644913 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -75.777 Base-Backbone interact. energy: 0.348 local terms energy: -86.072198 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -351.456687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.456687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.456687 (E_RNA) where: Base-Base interactions energy: -240.877 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.149 local terms energy: -110.430750 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -30.418 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -342.340723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340723 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.782 local terms energy: -98.862927 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -339.042754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042754 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.354 local terms energy: -97.808813 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -29.733 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -333.897327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.897327 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.576 local terms energy: -97.849188 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -321.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543181 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.284 local terms energy: -98.329522 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -314.758855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.758855 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.326 local terms energy: -88.504013 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -311.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.779952 (E_RNA) where: Base-Base interactions energy: -221.149 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.000 local terms energy: -90.630855 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -296.326938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.326938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.326938 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.262 local terms energy: -88.556667 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -273.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444429 (E_RNA) where: Base-Base interactions energy: -195.646 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.092 local terms energy: -77.705905 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -266.576601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.576601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.576601 (E_RNA) where: Base-Base interactions energy: -178.940 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.595 local terms energy: -87.041955 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.532 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -341.772374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772374 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.026 local terms energy: -105.328721 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -350.197525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.197525 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.001 local terms energy: -108.039798 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -15.683 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -332.318974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.318974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.318974 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -100.649 Base-Backbone interact. energy: -1.027 local terms energy: -97.345337 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -326.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.047557 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -103.342 Base-Backbone interact. energy: -0.211 local terms energy: -95.288223 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -322.416333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.416333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.416333 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.549 local terms energy: -89.427928 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -320.863212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.863212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.863212 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.395 local terms energy: -93.182698 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -303.542435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.542435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.542435 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.916 local terms energy: -85.375327 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -306.189109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.189109 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.378 local terms energy: -85.499003 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -27.432 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -297.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.120550 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -88.000 Base-Backbone interact. energy: -1.807 local terms energy: -76.686238 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -1.767 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -238.499864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.499864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.499864 (E_RNA) where: Base-Base interactions energy: -153.085 where: short stacking energy: -69.661 Base-Backbone interact. energy: 0.894 local terms energy: -86.308611 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -349.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.276337 (E_RNA) where: Base-Base interactions energy: -237.947 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.032 local terms energy: -111.296818 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -343.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.979787 (E_RNA) where: Base-Base interactions energy: -241.205 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.076 local terms energy: -102.698947 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -343.504794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.504794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.504794 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -94.936 Base-Backbone interact. energy: -1.522 local terms energy: -103.324745 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -332.474757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474757 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.106 local terms energy: -96.600281 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.329 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -316.573686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.573686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.573686 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.511 local terms energy: -91.462826 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -329.400283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.400283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.400283 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.119 local terms energy: -101.160939 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.166 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -320.277750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.277750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.277750 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -93.958 Base-Backbone interact. energy: -1.801 local terms energy: -101.332349 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -305.503763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.503763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.503763 (E_RNA) where: Base-Base interactions energy: -208.135 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.020 local terms energy: -97.348415 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.465 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -295.618766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.618766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.618766 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -88.846 Base-Backbone interact. energy: -1.204 local terms energy: -78.481376 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -22.444 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -225.086869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.086869 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.121 local terms energy: -68.125447 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -347.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532894 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.239 local terms energy: -107.611408 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.595 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: 460 Temperature: 0.950000 Total energy: -343.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.366689 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.831 local terms energy: -113.121976 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -336.781059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.781059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.781059 (E_RNA) where: Base-Base interactions energy: -233.620 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.542 local terms energy: -102.618373 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -333.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.896100 (E_RNA) where: Base-Base interactions energy: -230.379 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.506 local terms energy: -103.011466 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -328.067463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067463 (E_RNA) where: Base-Base interactions energy: -235.289 where: short stacking energy: -98.657 Base-Backbone interact. energy: 0.741 local terms energy: -93.518597 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.896 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -330.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788209 (E_RNA) where: Base-Base interactions energy: -229.952 where: short stacking energy: -97.150 Base-Backbone interact. energy: 0.475 local terms energy: -101.311572 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -29.383 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -293.491501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.491501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.491501 (E_RNA) where: Base-Base interactions energy: -202.379 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.156 local terms energy: -90.956277 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.974 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -317.136466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.136466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.136466 (E_RNA) where: Base-Base interactions energy: -222.571 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.023 local terms energy: -94.543216 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -254.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.230079 (E_RNA) where: Base-Base interactions energy: -172.594 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.183 local terms energy: -81.453065 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -204.531447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.531447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.531447 (E_RNA) where: Base-Base interactions energy: -138.650 where: short stacking energy: -61.291 Base-Backbone interact. energy: 0.135 local terms energy: -66.016893 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -349.511360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.511360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.511360 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.112 local terms energy: -106.262389 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -342.126157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.126157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.126157 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.159 local terms energy: -112.580621 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -29.312 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -340.001393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.001393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.001393 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.052 local terms energy: -105.577648 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -321.785973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785973 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.492 local terms energy: -96.231438 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.488 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -326.322927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.322927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.322927 (E_RNA) where: Base-Base interactions energy: -231.222 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.079 local terms energy: -95.021849 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -319.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.329403 (E_RNA) where: Base-Base interactions energy: -226.981 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.019 local terms energy: -92.329066 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -295.826164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.826164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.826164 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -95.368 Base-Backbone interact. energy: 0.070 local terms energy: -87.588657 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -307.650257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.650257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.650257 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.023 local terms energy: -79.398290 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -299.627271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.627271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627271 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -88.212 Base-Backbone interact. energy: 0.126 local terms energy: -93.946683 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -247.032416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.032416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.032416 (E_RNA) where: Base-Base interactions energy: -178.163 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.804 local terms energy: -68.065605 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -345.917277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.917277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.917277 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.157 local terms energy: -105.294974 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.618 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -339.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.668575 (E_RNA) where: Base-Base interactions energy: -232.266 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.125 local terms energy: -107.277539 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -333.401802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.401802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401802 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.089 local terms energy: -99.113196 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -22.733 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -319.675612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.675612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.675612 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.446 local terms energy: -91.225981 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -330.795615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795615 (E_RNA) where: Base-Base interactions energy: -238.188 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.378 local terms energy: -92.229673 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -327.231049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.231049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231049 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.215 local terms energy: -100.154587 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.889 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -299.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791101 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.532 local terms energy: -89.133155 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -276.962994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.962994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.962994 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.075 local terms energy: -79.822425 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -286.186537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.186537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.186537 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -86.838 Base-Backbone interact. energy: 0.915 local terms energy: -91.366593 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.276 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -259.131099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.131099 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.353 local terms energy: -75.088004 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -348.275329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.275329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275329 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -105.294 Base-Backbone interact. energy: -1.359 local terms energy: -102.905101 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -334.852033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.852033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.852033 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.033 local terms energy: -100.651940 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -328.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.222082 (E_RNA) where: Base-Base interactions energy: -238.399 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.152 local terms energy: -89.670571 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -321.954896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.954896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.954896 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.101 local terms energy: -91.212598 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -323.843463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843463 (E_RNA) where: Base-Base interactions energy: -228.031 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.158 local terms energy: -95.653953 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -14.878 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -318.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.190985 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.625 local terms energy: -100.609836 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -307.482167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.482167 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.088 local terms energy: -94.128194 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -14.501 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -303.651772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.651772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.651772 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.160 local terms energy: -88.041798 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -27.002 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: 463 Temperature: 1.300000 Total energy: -304.869545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.869545 (E_RNA) where: Base-Base interactions energy: -215.500 where: short stacking energy: -89.371 Base-Backbone interact. energy: -0.487 local terms energy: -88.882183 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -251.566181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.566181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.566181 (E_RNA) where: Base-Base interactions energy: -179.351 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.185 local terms energy: -72.029970 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -353.051737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051737 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.322 local terms energy: -109.226596 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -337.485050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.485050 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.004 local terms energy: -102.294455 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -335.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601219 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.584 local terms energy: -102.538503 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -27.534 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -338.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.326078 (E_RNA) where: Base-Base interactions energy: -236.774 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.272 local terms energy: -101.279301 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -316.919419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.919419 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.110 local terms energy: -88.663828 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.450 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -314.162275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.162275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.162275 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.205 local terms energy: -87.560724 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -306.493314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.493314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.493314 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.501 local terms energy: -85.151619 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -298.916443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.916443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.916443 (E_RNA) where: Base-Base interactions energy: -212.804 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.023 local terms energy: -86.089430 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -293.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.967922 (E_RNA) where: Base-Base interactions energy: -197.294 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.034 local terms energy: -96.639023 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -257.812108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.812108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.812108 (E_RNA) where: Base-Base interactions energy: -178.465 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.700 local terms energy: -78.647563 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -14.163 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -350.101010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.101010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.101010 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -112.425 Base-Backbone interact. energy: -0.012 local terms energy: -105.042445 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -30.371 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -343.483930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483930 (E_RNA) where: Base-Base interactions energy: -231.280 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.012 local terms energy: -112.192034 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -31.056 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -337.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.986109 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -101.773 Base-Backbone interact. energy: -1.614 local terms energy: -97.054583 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -336.105840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.105840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.105840 (E_RNA) where: Base-Base interactions energy: -231.078 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.001 local terms energy: -105.026472 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -324.092432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.092432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092432 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.355 local terms energy: -96.996277 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -316.513905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.513905 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -93.455 Base-Backbone interact. energy: 1.173 local terms energy: -93.568313 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -306.637618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.637618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.637618 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -79.919 Base-Backbone interact. energy: -1.016 local terms energy: -89.636794 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -318.948163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948163 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -93.108 Base-Backbone interact. energy: 0.841 local terms energy: -86.888147 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -295.516636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.516636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.516636 (E_RNA) where: Base-Base interactions energy: -210.237 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.084 local terms energy: -85.195843 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -266.941809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.941809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.941809 (E_RNA) where: Base-Base interactions energy: -182.655 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.028 local terms energy: -84.258567 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -345.419444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.419444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419444 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.005 local terms energy: -104.078826 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -340.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496546 (E_RNA) where: Base-Base interactions energy: -243.846 where: short stacking energy: -96.504 Base-Backbone interact. energy: 1.427 local terms energy: -98.077545 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -25.489 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -332.263323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263323 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -90.438 Base-Backbone interact. energy: 0.929 local terms energy: -89.560850 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -325.920851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.920851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.920851 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.094 local terms energy: -89.174912 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -7.978 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -328.793145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.793145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793145 (E_RNA) where: Base-Base interactions energy: -236.268 where: short stacking energy: -102.750 Base-Backbone interact. energy: 4.693 local terms energy: -97.218557 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -323.542806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.542806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542806 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.209 local terms energy: -98.060251 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -319.809562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.809562 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -90.954 Base-Backbone interact. energy: 0.920 local terms energy: -86.114900 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -317.246847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.246847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.246847 (E_RNA) where: Base-Base interactions energy: -222.011 where: short stacking energy: -81.359 Base-Backbone interact. energy: -1.412 local terms energy: -93.824655 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.843 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -264.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058271 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.020 local terms energy: -85.353012 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -264.908995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.908995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.908995 (E_RNA) where: Base-Base interactions energy: -184.247 where: short stacking energy: -74.393 Base-Backbone interact. energy: 1.523 local terms energy: -82.184856 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -347.457063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.457063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.457063 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -111.881 Base-Backbone interact. energy: 1.860 local terms energy: -103.223430 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -27.090 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: 467 Temperature: 0.950000 Total energy: -344.206667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.206667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.206667 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.003 local terms energy: -113.308280 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -340.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149926 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.047 local terms energy: -100.734783 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -27.290 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -325.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.093892 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.002 local terms energy: -99.995060 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -27.903 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -316.112069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.112069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112069 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.804 local terms energy: -90.761842 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -326.635525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.635525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.635525 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.106 local terms energy: -95.131078 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.639 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -312.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.435235 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.006 local terms energy: -88.221419 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -29.593 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -308.931034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.931034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.931034 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.151 local terms energy: -91.611225 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -21.977 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -266.155288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.155288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155288 (E_RNA) where: Base-Base interactions energy: -187.456 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.457 local terms energy: -78.242217 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -17.760 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -252.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699684 (E_RNA) where: Base-Base interactions energy: -178.972 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.010 local terms energy: -73.717236 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -353.752760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.752760 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.174 local terms energy: -109.284572 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -340.246193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246193 (E_RNA) where: Base-Base interactions energy: -232.169 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.148 local terms energy: -107.928364 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -348.981983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.981983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.981983 (E_RNA) where: Base-Base interactions energy: -250.861 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.001 local terms energy: -98.119882 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.207 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: 468 Temperature: 1.050000 Total energy: -330.686047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.686047 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -97.712 Base-Backbone interact. energy: 0.328 local terms energy: -110.741435 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.570 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -317.175707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.175707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.175707 (E_RNA) where: Base-Base interactions energy: -224.833 where: short stacking energy: -90.670 Base-Backbone interact. energy: -1.571 local terms energy: -90.771762 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -321.927608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.927608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927608 (E_RNA) where: Base-Base interactions energy: -228.007 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.405 local terms energy: -93.515901 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -312.948112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.948112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.948112 (E_RNA) where: Base-Base interactions energy: -226.065 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.009 local terms energy: -86.874213 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -301.074224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.074224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.074224 (E_RNA) where: Base-Base interactions energy: -208.176 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.984 local terms energy: -91.913662 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.674 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -234.874699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874699 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.686 local terms energy: -74.060966 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -294.833274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.833274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.833274 (E_RNA) where: Base-Base interactions energy: -212.509 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.417 local terms energy: -81.906586 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -26.945 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -348.081716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.081716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.081716 (E_RNA) where: Base-Base interactions energy: -245.324 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.045 local terms energy: -102.711911 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -341.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.566820 (E_RNA) where: Base-Base interactions energy: -231.535 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.011 local terms energy: -110.020118 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.108 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -333.195058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.195058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.195058 (E_RNA) where: Base-Base interactions energy: -234.665 where: short stacking energy: -101.435 Base-Backbone interact. energy: 1.706 local terms energy: -100.235853 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -27.142 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -329.527497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.527497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.527497 (E_RNA) where: Base-Base interactions energy: -233.620 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.004 local terms energy: -95.903845 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -323.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.468832 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.559 local terms energy: -89.103617 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -319.527903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.527903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527903 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.115 local terms energy: -90.442365 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -6.693 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -281.697612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.697612 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -85.006 Base-Backbone interact. energy: 1.637 local terms energy: -79.105554 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -308.080019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080019 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -92.106 Base-Backbone interact. energy: -0.239 local terms energy: -78.023002 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -292.474886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474886 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.089 local terms energy: -80.479000 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -302.247256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247256 (E_RNA) where: Base-Base interactions energy: -203.294 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.326 local terms energy: -98.627306 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -27.571 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -351.119336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.119336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.119336 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.080 local terms energy: -111.397357 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -343.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.219841 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.007 local terms energy: -108.614748 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.474 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -335.373835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.373835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.373835 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.015 local terms energy: -106.716909 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -331.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.787003 (E_RNA) where: Base-Base interactions energy: -232.865 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.364 local terms energy: -98.557512 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -324.645930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.645930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.645930 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.085 local terms energy: -91.829329 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -317.893301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.893301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893301 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.000 local terms energy: -97.653058 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -294.359296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.359296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.359296 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.215 local terms energy: -77.109202 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -315.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.198999 (E_RNA) where: Base-Base interactions energy: -223.071 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.017 local terms energy: -92.111662 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -28.526 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -304.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109391 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.068 local terms energy: -84.724289 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -257.323174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.323174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.323174 (E_RNA) where: Base-Base interactions energy: -178.139 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.014 local terms energy: -79.170640 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -345.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.792272 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.008 local terms energy: -99.553342 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -347.171920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.171920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.171920 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.003 local terms energy: -104.987678 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -337.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.685760 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.003 local terms energy: -109.723851 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -329.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.344691 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.957 local terms energy: -91.453859 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -8.267 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -322.992753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.992753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.992753 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -99.386 Base-Backbone interact. energy: -3.423 local terms energy: -101.633175 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -31.997 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -318.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.139009 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.137 local terms energy: -85.705317 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -277.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.928377 (E_RNA) where: Base-Base interactions energy: -189.702 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.240 local terms energy: -87.986445 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -296.748173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.748173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.748173 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.599 local terms energy: -91.300281 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -308.608944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.608944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.608944 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.174 local terms energy: -91.008849 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.091 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -175.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492061 (E_RNA) where: Base-Base interactions energy: -103.203 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.049 local terms energy: -72.239181 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -346.374305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.374305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.374305 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.000 local terms energy: -108.723043 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.746 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: 472 Temperature: 0.950000 Total energy: -341.571391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.571391 (E_RNA) where: Base-Base interactions energy: -234.043 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.002 local terms energy: -107.526496 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -335.380532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.380532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.380532 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.075 local terms energy: -98.043791 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.178 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -328.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129294 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.095 local terms energy: -95.512759 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.185 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -332.145028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.145028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.145028 (E_RNA) where: Base-Base interactions energy: -231.123 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.352 local terms energy: -100.670901 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -27.270 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -326.814562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.814562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.814562 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.005 local terms energy: -101.620412 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -315.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303808 (E_RNA) where: Base-Base interactions energy: -231.552 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.700 local terms energy: -83.052208 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -277.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.027431 (E_RNA) where: Base-Base interactions energy: -178.456 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.140 local terms energy: -98.431472 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -24.276 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -294.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.766388 (E_RNA) where: Base-Base interactions energy: -202.302 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.713 local terms energy: -91.751801 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -19.403 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -173.461669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461669 (E_RNA) where: Base-Base interactions energy: -104.995 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.183 local terms energy: -68.283894 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -347.404481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.404481 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -105.049 Base-Backbone interact. energy: -1.289 local terms energy: -105.705283 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -28.296 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -341.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.296799 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -103.755 Base-Backbone interact. energy: 0.958 local terms energy: -103.426390 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -341.256507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.256507 (E_RNA) where: Base-Base interactions energy: -243.121 where: short stacking energy: -106.061 Base-Backbone interact. energy: 0.663 local terms energy: -98.797720 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -335.272587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.272587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272587 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.106 local terms energy: -99.032069 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -319.462199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.462199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.462199 (E_RNA) where: Base-Base interactions energy: -223.506 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.009 local terms energy: -95.946797 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.960 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -322.605369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.605369 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -96.490 Base-Backbone interact. energy: -0.382 local terms energy: -97.451237 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.095 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -312.241015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.241015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.241015 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.243 local terms energy: -90.551564 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -286.215097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.215097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215097 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -80.048 Base-Backbone interact. energy: 0.085 local terms energy: -83.678186 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -18.851 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -298.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.226678 (E_RNA) where: Base-Base interactions energy: -213.596 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.431 local terms energy: -84.200262 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.848 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -94.491574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.491574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.491574 (E_RNA) where: Base-Base interactions energy: -37.792 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.359 local terms energy: -56.340064 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.644 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -347.750776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750776 (E_RNA) where: Base-Base interactions energy: -241.846 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.712 local terms energy: -105.192649 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -31.935 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -345.848445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848445 (E_RNA) where: Base-Base interactions energy: -240.913 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.001 local terms energy: -104.934374 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -335.201911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.201911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.201911 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.100 local terms energy: -101.481360 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -26.704 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: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -335.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.996005 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.004 local terms energy: -105.409023 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -28.154 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -315.971563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.971563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.971563 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.419 local terms energy: -86.440620 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -12.561 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -314.539144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.539144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.539144 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.070 local terms energy: -93.110339 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -319.653877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.653877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653877 (E_RNA) where: Base-Base interactions energy: -225.297 where: short stacking energy: -94.522 Base-Backbone interact. energy: -0.112 local terms energy: -94.244313 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -290.903452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.903452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.903452 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -86.846 Base-Backbone interact. energy: 0.589 local terms energy: -87.234866 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -9.803 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -290.026007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.026007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.026007 (E_RNA) where: Base-Base interactions energy: -200.497 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.581 local terms energy: -88.948273 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -112.157149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.157149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.157149 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -23.792 Base-Backbone interact. energy: -1.106 local terms energy: -64.646038 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -339.246527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.246527 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.054 local terms energy: -106.351546 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -338.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299691 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -103.491 Base-Backbone interact. energy: 0.281 local terms energy: -95.240520 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.649 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -344.748797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.748797 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.070 local terms energy: -98.208199 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -332.002587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.002587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.002587 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.024 local terms energy: -96.853459 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -29.359 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -322.090399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.090399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.090399 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -93.650 Base-Backbone interact. energy: -0.007 local terms energy: -100.657956 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -330.192681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.192681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.192681 (E_RNA) where: Base-Base interactions energy: -238.851 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.891 local terms energy: -90.450791 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -309.964276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.964276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964276 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.016 local terms energy: -92.402603 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -300.354472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.354472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.354472 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -86.552 Base-Backbone interact. energy: -0.746 local terms energy: -88.095022 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.099 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -300.333988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333988 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.168 local terms energy: -82.278721 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -93.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044025 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -28.374 Base-Backbone interact. energy: 1.214 local terms energy: -58.051557 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -349.436128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.436128 (E_RNA) where: Base-Base interactions energy: -240.851 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.793 local terms energy: -107.792399 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -30.047 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -336.351085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.351085 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.024 local terms energy: -102.646644 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -30.566 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -342.249816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.249816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.249816 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.051 local terms energy: -102.856217 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -27.666 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -329.762610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.762610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762610 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -101.396 Base-Backbone interact. energy: -1.223 local terms energy: -95.508434 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -29.031 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -326.530310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.530310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.530310 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.853 local terms energy: -86.967182 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -333.886532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886532 (E_RNA) where: Base-Base interactions energy: -233.400 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.927 local terms energy: -99.558783 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -309.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773654 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.062 local terms energy: -94.486745 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -310.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289373 (E_RNA) where: Base-Base interactions energy: -217.662 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.031 local terms energy: -92.596327 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.716 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -308.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.064938 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.002 local terms energy: -86.295754 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.619 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.245979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.245979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.245979 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.285 local terms energy: -57.721076 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -345.283331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.283331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.283331 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.594 local terms energy: -102.903480 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.024 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: 477 Temperature: 0.950000 Total energy: -345.948538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948538 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.376 local terms energy: -109.687461 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.036 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -329.838378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838378 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.484 local terms energy: -100.715846 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -332.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.466936 (E_RNA) where: Base-Base interactions energy: -234.984 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.002 local terms energy: -97.480703 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -330.016106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016106 (E_RNA) where: Base-Base interactions energy: -233.033 where: short stacking energy: -95.218 Base-Backbone interact. energy: -0.610 local terms energy: -96.372883 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -324.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642968 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.640 local terms energy: -96.173067 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -311.284302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.284302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.284302 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -92.420 Base-Backbone interact. energy: -1.183 local terms energy: -94.941772 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -25.349 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -300.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.386181 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.079 local terms energy: -88.045223 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -296.096189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.096189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.096189 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.612 local terms energy: -82.700332 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -27.392 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: 477 Temperature: 1.350000 Total energy: -113.265422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.265422 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -42.130 Base-Backbone interact. energy: 0.415 local terms energy: -71.550502 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -349.683378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683378 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -101.059 Base-Backbone interact. energy: -1.494 local terms energy: -110.832946 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.080 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -337.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335349 (E_RNA) where: Base-Base interactions energy: -231.675 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.102 local terms energy: -105.558928 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -330.782767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782767 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.407 local terms energy: -100.557810 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -27.107 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -332.843698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843698 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.634 local terms energy: -95.131749 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -331.985562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985562 (E_RNA) where: Base-Base interactions energy: -236.909 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.001 local terms energy: -95.074589 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -28.422 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: 478 Temperature: 1.150000 Total energy: -320.887780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.887780 (E_RNA) where: Base-Base interactions energy: -222.905 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.085 local terms energy: -97.898239 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -314.950899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.950899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.950899 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.040 local terms energy: -91.542308 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -313.008333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008333 (E_RNA) where: Base-Base interactions energy: -217.253 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.071 local terms energy: -95.684017 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.820 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -282.473806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.473806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.473806 (E_RNA) where: Base-Base interactions energy: -207.480 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.448 local terms energy: -74.545492 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -90.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.152112 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -31.214 Base-Backbone interact. energy: 0.056 local terms energy: -44.185628 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -347.440402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.440402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.440402 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -106.712 Base-Backbone interact. energy: 1.381 local terms energy: -107.821127 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.818 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: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -342.761528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.761528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761528 (E_RNA) where: Base-Base interactions energy: -235.009 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.500 local terms energy: -107.253444 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -326.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473628 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.409 local terms energy: -96.309428 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -320.744137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.744137 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.001 local terms energy: -101.791020 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -326.149573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149573 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -96.104 Base-Backbone interact. energy: 0.440 local terms energy: -93.751035 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -323.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.152935 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -91.599 Base-Backbone interact. energy: -1.320 local terms energy: -93.154376 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.659 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -316.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.645424 (E_RNA) where: Base-Base interactions energy: -220.765 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.002 local terms energy: -95.877969 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -28.682 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -306.102545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.102545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.102545 (E_RNA) where: Base-Base interactions energy: -206.631 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.259 local terms energy: -99.212856 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -294.742398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.742398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.742398 (E_RNA) where: Base-Base interactions energy: -207.516 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.005 local terms energy: -87.221842 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -96.625870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625870 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.205 local terms energy: -60.941164 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -350.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.815549 (E_RNA) where: Base-Base interactions energy: -247.602 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.019 local terms energy: -103.194306 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -31.311 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: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -344.290878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.290878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.290878 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.138 local terms energy: -103.245011 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -330.469792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.469792 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -95.527 Base-Backbone interact. energy: 0.092 local terms energy: -102.929961 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.172 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -329.088041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.088041 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.015 local terms energy: -91.725759 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -330.918306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918306 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.638 local terms energy: -105.746256 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.817 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -317.370060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.370060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.370060 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.305 local terms energy: -94.284555 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -313.506773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.506773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.506773 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.100 local terms energy: -101.255093 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.009 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -286.949453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.949453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.949453 (E_RNA) where: Base-Base interactions energy: -198.702 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.025 local terms energy: -88.222168 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -302.707982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.707982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.707982 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.094 local terms energy: -87.175223 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -103.822042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.822042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.822042 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -31.551 Base-Backbone interact. energy: -0.614 local terms energy: -54.643349 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -1.679 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: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -343.578543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.578543 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.945 local terms energy: -101.781472 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -340.386718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.386718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.386718 (E_RNA) where: Base-Base interactions energy: -238.825 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.316 local terms energy: -101.245329 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -17.041 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -345.228183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.228183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.228183 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -102.872 Base-Backbone interact. energy: -2.864 local terms energy: -100.032416 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -331.652943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.652943 (E_RNA) where: Base-Base interactions energy: -228.894 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.771 local terms energy: -101.988114 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -320.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515520 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.351 local terms energy: -94.944966 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -28.602 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -323.337622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.337622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.337622 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.242 local terms energy: -91.646865 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -29.206 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -307.495900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.495900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.495900 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.004 local terms energy: -92.332727 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.080 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -315.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.109101 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.139 local terms energy: -85.066810 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -270.605753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.605753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.605753 (E_RNA) where: Base-Base interactions energy: -182.725 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.567 local terms energy: -87.313662 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -16.418 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -114.506936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.506936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.506936 (E_RNA) where: Base-Base interactions energy: -43.885 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.145 local terms energy: -70.477184 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -347.432596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.432596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.432596 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.282 local terms energy: -104.586633 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -350.873711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.873711 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.100 local terms energy: -102.398579 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -28.161 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -339.092744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.092744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.092744 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.003 local terms energy: -101.311470 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -335.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498687 (E_RNA) where: Base-Base interactions energy: -235.195 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.616 local terms energy: -99.687368 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -323.948125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.948125 (E_RNA) where: Base-Base interactions energy: -227.966 where: short stacking energy: -84.382 Base-Backbone interact. energy: -0.008 local terms energy: -95.974342 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -27.824 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -329.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712509 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.261 local terms energy: -98.786236 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -30.018 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -317.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.465693 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.054 local terms energy: -93.855909 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -294.625363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625363 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.093 local terms energy: -82.679689 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.689 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -290.751586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.751586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.751586 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.020 local terms energy: -84.675297 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -122.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.602157 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -48.210 Base-Backbone interact. energy: 1.826 local terms energy: -76.218507 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -351.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.525315 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.053 local terms energy: -105.429897 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -344.524802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.524802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.524802 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.010 local terms energy: -105.941555 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -336.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.731231 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.049 local terms energy: -99.819387 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -28.407 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -340.719660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.719660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719660 (E_RNA) where: Base-Base interactions energy: -236.769 where: short stacking energy: -107.626 Base-Backbone interact. energy: -0.748 local terms energy: -103.202270 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -29.685 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: 483 Temperature: 1.100000 Total energy: -326.787620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.787620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.787620 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.084 local terms energy: -95.319570 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -27.002 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -317.603403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603403 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.007 local terms energy: -92.693826 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -25.809 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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -318.176164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.176164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.176164 (E_RNA) where: Base-Base interactions energy: -221.838 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.327 local terms energy: -96.011503 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -316.993480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993480 (E_RNA) where: Base-Base interactions energy: -222.757 where: short stacking energy: -97.014 Base-Backbone interact. energy: 0.266 local terms energy: -94.502999 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.291 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -303.001203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.001203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001203 (E_RNA) where: Base-Base interactions energy: -223.742 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.755 local terms energy: -78.504468 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -24.936 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -125.914557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.914557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.914557 (E_RNA) where: Base-Base interactions energy: -57.772 where: short stacking energy: -39.832 Base-Backbone interact. energy: -0.945 local terms energy: -67.197742 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -7.574 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: 484 Temperature: 0.900000 Total energy: -347.556954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.556954 (E_RNA) where: Base-Base interactions energy: -238.428 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.240 local terms energy: -108.889735 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -343.753645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.753645 (E_RNA) where: Base-Base interactions energy: -240.578 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.009 local terms energy: -103.165813 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -24.918 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -339.740102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740102 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.205 local terms energy: -98.666518 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -30.121 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: 484 Temperature: 1.050000 Total energy: -323.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535495 (E_RNA) where: Base-Base interactions energy: -222.039 where: short stacking energy: -95.701 Base-Backbone interact. energy: 1.102 local terms energy: -102.598228 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -25.133 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -313.720782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.720782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.720782 (E_RNA) where: Base-Base interactions energy: -225.760 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.202 local terms energy: -87.758783 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -323.636950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636950 (E_RNA) where: Base-Base interactions energy: -224.382 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.007 local terms energy: -99.247947 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -311.558087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.558087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.558087 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -90.811 Base-Backbone interact. energy: 0.241 local terms energy: -89.102608 where: bonds (distance) C4'-P energy: -7.626 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -314.043021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.043021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.043021 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.002 local terms energy: -91.213439 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -28.550 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -296.656643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656643 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.128 local terms energy: -86.417238 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -158.845941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.845941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.845941 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.614 local terms energy: -69.960584 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -353.670745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.670745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.670745 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.278 local terms energy: -107.471038 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -32.629 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -337.551617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.551617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.551617 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.292 local terms energy: -101.761978 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -336.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.530818 (E_RNA) where: Base-Base interactions energy: -246.461 where: short stacking energy: -98.582 Base-Backbone interact. energy: -1.259 local terms energy: -88.810665 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.649 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -333.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485991 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.017 local terms energy: -101.910618 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -320.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541522 (E_RNA) where: Base-Base interactions energy: -222.680 where: short stacking energy: -91.072 Base-Backbone interact. energy: -1.040 local terms energy: -96.821293 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -28.681 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: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -325.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.342943 (E_RNA) where: Base-Base interactions energy: -226.054 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.372 local terms energy: -98.916585 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -314.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980086 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.112 local terms energy: -87.310121 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -299.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.656712 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.218 local terms energy: -94.031520 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -314.770080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.770080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.770080 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.035 local terms energy: -91.912619 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -166.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.669051 (E_RNA) where: Base-Base interactions energy: -94.891 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.255 local terms energy: -71.523416 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.278 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -353.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.500558 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.002 local terms energy: -109.463781 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -32.244 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -344.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.065493 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.020 local terms energy: -105.519842 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -332.469078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469078 (E_RNA) where: Base-Base interactions energy: -237.333 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.188 local terms energy: -94.947354 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -323.929089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.929089 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.189 local terms energy: -96.583038 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -318.228409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.228409 (E_RNA) where: Base-Base interactions energy: -215.452 where: short stacking energy: -92.444 Base-Backbone interact. energy: -0.486 local terms energy: -102.290135 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -321.890972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.890972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.890972 (E_RNA) where: Base-Base interactions energy: -214.968 where: short stacking energy: -83.810 Base-Backbone interact. energy: -2.944 local terms energy: -103.978753 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -311.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.462004 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.990 local terms energy: -94.137630 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -311.348135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.348135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.348135 (E_RNA) where: Base-Base interactions energy: -226.312 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.874 local terms energy: -84.162992 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -298.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.219217 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.020 local terms energy: -90.618857 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -25.505 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -95.999274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.999274 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.289 local terms energy: -56.536712 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -5.569 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -349.427963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.427963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427963 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.002 local terms energy: -104.888777 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.746 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -337.314860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.314860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.314860 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.157 local terms energy: -105.328404 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -325.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.707379 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.054 local terms energy: -92.600358 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -334.215117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.215117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215117 (E_RNA) where: Base-Base interactions energy: -229.225 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.894 local terms energy: -104.095996 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -302.943427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.943427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.943427 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.119 local terms energy: -82.497290 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -324.739653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.739653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.739653 (E_RNA) where: Base-Base interactions energy: -232.630 where: short stacking energy: -101.981 Base-Backbone interact. energy: -1.154 local terms energy: -90.955747 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -28.859 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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -310.443611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.443611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.443611 (E_RNA) where: Base-Base interactions energy: -216.618 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.154 local terms energy: -93.672245 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -301.307659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.307659 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -88.058 Base-Backbone interact. energy: -0.191 local terms energy: -92.438451 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -299.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.704052 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.098 local terms energy: -83.507014 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -103.423940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.423940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423940 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.269 local terms energy: -62.660325 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -348.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.521809 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.283 local terms energy: -107.767717 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -345.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.137649 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.006 local terms energy: -102.874405 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -345.440664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.440664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440664 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.552 local terms energy: -95.508446 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -336.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595474 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -103.744 Base-Backbone interact. energy: 0.951 local terms energy: -97.890375 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.031 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -325.193145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.193145 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.601 local terms energy: -99.503511 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -316.095402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.095402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.095402 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.082 local terms energy: -89.407145 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -295.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.254452 (E_RNA) where: Base-Base interactions energy: -221.016 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.193 local terms energy: -74.046190 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -269.839511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839511 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.087 local terms energy: -89.767234 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -295.171931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.171931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.171931 (E_RNA) where: Base-Base interactions energy: -216.849 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.412 local terms energy: -77.911159 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -21.222 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: 488 Temperature: 1.350000 Total energy: -111.564168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.564168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.564168 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.103 local terms energy: -71.174858 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -6.696 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -353.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.142939 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.906 local terms energy: -113.130980 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -340.756891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.756891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.756891 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.357 local terms energy: -108.171335 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.978 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -335.355769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.355769 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.915 local terms energy: -89.224708 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -23.393 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -331.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327538 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -95.463 Base-Backbone interact. energy: -1.336 local terms energy: -97.077378 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -324.837403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.837403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.837403 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.151 local terms energy: -100.711451 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -309.217015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.217015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.217015 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -86.378 Base-Backbone interact. energy: -1.166 local terms energy: -88.547074 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -314.450181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.450181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450181 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.400 local terms energy: -82.375395 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -309.881921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.881921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.881921 (E_RNA) where: Base-Base interactions energy: -221.357 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.271 local terms energy: -88.254232 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -288.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072545 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.315 local terms energy: -90.405508 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.086 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -101.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.199172 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.277 local terms energy: -49.081194 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: 0.590 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -341.922849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.922849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922849 (E_RNA) where: Base-Base interactions energy: -242.527 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.077 local terms energy: -99.318736 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -30.795 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -340.228953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.228953 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.001 local terms energy: -104.767181 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -341.111270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.111270 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.002 local terms energy: -102.655110 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.488 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -328.365271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.365271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.365271 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.146 local terms energy: -98.108722 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.046 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -315.260305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.260305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.260305 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.313 local terms energy: -88.953284 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -326.297973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.297973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.297973 (E_RNA) where: Base-Base interactions energy: -231.568 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.614 local terms energy: -94.115822 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -314.313828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.313828 (E_RNA) where: Base-Base interactions energy: -225.671 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.344 local terms energy: -88.298408 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -306.824615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.824615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824615 (E_RNA) where: Base-Base interactions energy: -209.911 where: short stacking energy: -86.069 Base-Backbone interact. energy: -1.295 local terms energy: -95.617740 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -21.284 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -293.366329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.366329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.366329 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.030 local terms energy: -85.895143 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -89.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751424 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.183 local terms energy: -52.567085 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -346.563476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563476 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.034 local terms energy: -110.714764 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -30.967 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -341.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.445800 (E_RNA) where: Base-Base interactions energy: -242.788 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.211 local terms energy: -98.447419 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -343.700915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.700915 (E_RNA) where: Base-Base interactions energy: -234.745 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.030 local terms energy: -108.925939 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.892 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -326.147353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.147353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.147353 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.374 local terms energy: -90.007753 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.522 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -328.970158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.970158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.970158 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.757 local terms energy: -97.130404 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -316.190464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.190464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.190464 (E_RNA) where: Base-Base interactions energy: -229.171 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.037 local terms energy: -86.982598 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -316.074892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.074892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.074892 (E_RNA) where: Base-Base interactions energy: -225.777 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.274 local terms energy: -90.024135 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -25.212 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -304.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957227 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.744 local terms energy: -79.753414 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.412 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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -276.797237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.797237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797237 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.642 local terms energy: -81.443478 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -93.008333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.008333 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.188 local terms energy: -47.778513 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -1.163 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -348.790687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.790687 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.011 local terms energy: -107.195115 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -32.536 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -341.280894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.280894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.280894 (E_RNA) where: Base-Base interactions energy: -233.966 where: short stacking energy: -102.637 Base-Backbone interact. energy: -1.205 local terms energy: -106.109446 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -339.268636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.268636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.268636 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.492 local terms energy: -102.979250 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -29.461 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -321.418870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418870 (E_RNA) where: Base-Base interactions energy: -234.613 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.332 local terms energy: -86.473833 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -322.734823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.734823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734823 (E_RNA) where: Base-Base interactions energy: -220.097 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.156 local terms energy: -102.481632 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -318.045143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045143 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -88.222 Base-Backbone interact. energy: -0.198 local terms energy: -95.528586 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -308.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.480243 (E_RNA) where: Base-Base interactions energy: -219.175 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.297 local terms energy: -89.008067 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -313.823611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.823611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.823611 (E_RNA) where: Base-Base interactions energy: -222.834 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.487 local terms energy: -90.503108 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -274.480078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.480078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480078 (E_RNA) where: Base-Base interactions energy: -192.580 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.101 local terms energy: -81.798986 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -156.038405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.038405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.038405 (E_RNA) where: Base-Base interactions energy: -91.286 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.549 local terms energy: -64.203767 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -348.946469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.946469 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.313 local terms energy: -108.514011 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -29.678 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -339.958989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.958989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.958989 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.322 local terms energy: -108.490838 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -28.479 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -333.745233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.745233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.745233 (E_RNA) where: Base-Base interactions energy: -233.646 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.038 local terms energy: -100.061854 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -340.787177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.787177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.787177 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.084 local terms energy: -97.566651 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -27.171 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -311.678437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.678437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.678437 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.042 local terms energy: -90.638831 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -324.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.181089 (E_RNA) where: Base-Base interactions energy: -226.579 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.008 local terms energy: -97.594009 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -314.868637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.868637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.868637 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.459 local terms energy: -91.651221 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -272.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881575 (E_RNA) where: Base-Base interactions energy: -199.161 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.385 local terms energy: -73.336105 where: bonds (distance) C4'-P energy: -4.543 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -283.417967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.417967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417967 (E_RNA) where: Base-Base interactions energy: -211.264 where: short stacking energy: -85.261 Base-Backbone interact. energy: 2.272 local terms energy: -74.425187 where: bonds (distance) C4'-P energy: -6.411 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -19.285 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: 493 Temperature: 1.350000 Total energy: -178.093788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.093788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.093788 (E_RNA) where: Base-Base interactions energy: -123.011 where: short stacking energy: -59.052 Base-Backbone interact. energy: -0.176 local terms energy: -54.906454 where: bonds (distance) C4'-P energy: -6.240 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -8.579 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -350.724988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.724988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.724988 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -104.683 Base-Backbone interact. energy: -1.199 local terms energy: -109.327588 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -27.983 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -343.404981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.404981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404981 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -104.857 Base-Backbone interact. energy: -1.454 local terms energy: -104.351497 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -344.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.217108 (E_RNA) where: Base-Base interactions energy: -237.766 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.223 local terms energy: -106.227857 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.467 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: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -329.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.713610 (E_RNA) where: Base-Base interactions energy: -226.857 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.175 local terms energy: -102.681499 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -32.140 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -332.404775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.404775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.404775 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.000 local terms energy: -98.058604 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -315.315258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.315258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.315258 (E_RNA) where: Base-Base interactions energy: -230.292 where: short stacking energy: -85.855 Base-Backbone interact. energy: 2.010 local terms energy: -87.033197 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -321.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.175240 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.118 local terms energy: -96.173755 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -263.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549772 (E_RNA) where: Base-Base interactions energy: -182.758 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.415 local terms energy: -80.377682 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -284.547295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.547295 (E_RNA) where: Base-Base interactions energy: -211.301 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.755 local terms energy: -72.491888 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -138.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.850563 (E_RNA) where: Base-Base interactions energy: -81.823 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.054 local terms energy: -56.974133 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -342.224765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.224765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224765 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -100.710 Base-Backbone interact. energy: -1.568 local terms energy: -96.700769 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -345.745685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.745685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.745685 (E_RNA) where: Base-Base interactions energy: -236.803 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.200 local terms energy: -108.742416 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -352.084692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.084692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.084692 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -106.227 Base-Backbone interact. energy: -1.767 local terms energy: -111.001027 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -331.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.962154 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.016 local terms energy: -98.872070 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -333.224927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.224927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224927 (E_RNA) where: Base-Base interactions energy: -232.984 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.146 local terms energy: -100.095648 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -313.302627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.302627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.302627 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.120 local terms energy: -85.532908 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.019 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -304.364534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364534 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.393 local terms energy: -93.275912 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -307.081083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.081083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.081083 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.087 local terms energy: -82.418102 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -274.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.506895 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -78.891 Base-Backbone interact. energy: 0.375 local terms energy: -72.687249 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -134.563141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.563141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.563141 (E_RNA) where: Base-Base interactions energy: -65.069 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.590 local terms energy: -68.904461 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -345.667920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.667920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.667920 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.541 local terms energy: -103.253185 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -346.799844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.799844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.799844 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.148 local terms energy: -101.897261 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -26.176 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -342.680374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.680374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.680374 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.745 local terms energy: -102.297668 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.905 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -329.592897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592897 (E_RNA) where: Base-Base interactions energy: -225.786 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.131 local terms energy: -103.675507 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -342.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854656 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -106.892 Base-Backbone interact. energy: -1.842 local terms energy: -101.547403 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -318.570132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.570132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.570132 (E_RNA) where: Base-Base interactions energy: -224.735 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.045 local terms energy: -93.790000 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -315.494496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.494496 (E_RNA) where: Base-Base interactions energy: -227.209 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.158 local terms energy: -88.127579 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.763 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -269.883654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.883654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883654 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -76.483 Base-Backbone interact. energy: -1.211 local terms energy: -80.389094 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -287.217770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217770 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.357 local terms energy: -84.763163 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -17.262 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: 496 Temperature: 1.350000 Total energy: -186.741688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.741688 (E_RNA) where: Base-Base interactions energy: -121.704 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.143 local terms energy: -64.895239 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -345.511708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.511708 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.071 local terms energy: -114.254124 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.265 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -342.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094898 (E_RNA) where: Base-Base interactions energy: -242.000 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.001 local terms energy: -100.093390 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -338.569041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.569041 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.592 local terms energy: -104.572259 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -29.240 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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -327.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.694508 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.760 local terms energy: -92.664075 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -321.684863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684863 (E_RNA) where: Base-Base interactions energy: -219.894 where: short stacking energy: -94.815 Base-Backbone interact. energy: -1.166 local terms energy: -100.625324 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -23.808 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -319.877406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.877406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.877406 (E_RNA) where: Base-Base interactions energy: -230.857 where: short stacking energy: -102.612 Base-Backbone interact. energy: 1.999 local terms energy: -91.018877 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -305.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.314123 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.628 local terms energy: -92.535603 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -26.334 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -295.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906057 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.003 local terms energy: -85.197511 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -261.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.222563 (E_RNA) where: Base-Base interactions energy: -181.155 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.276 local terms energy: -79.791244 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -13.474 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -186.145710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.145710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.145710 (E_RNA) where: Base-Base interactions energy: -118.882 where: short stacking energy: -51.853 Base-Backbone interact. energy: -0.176 local terms energy: -67.088347 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -341.815095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.815095 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -104.080 Base-Backbone interact. energy: 0.268 local terms energy: -103.508919 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -350.690528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.690528 (E_RNA) where: Base-Base interactions energy: -243.819 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.005 local terms energy: -106.866051 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -32.552 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: 498 Temperature: 1.000000 Total energy: -343.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.135568 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.755 local terms energy: -110.038161 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -339.005705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.005705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.005705 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.638 local terms energy: -109.368253 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.709 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: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -330.208631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208631 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -96.242 Base-Backbone interact. energy: -0.615 local terms energy: -98.119138 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -311.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.990155 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.164 local terms energy: -100.664853 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -322.199915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.199915 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.140 local terms energy: -91.231764 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -308.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674922 (E_RNA) where: Base-Base interactions energy: -223.278 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.214 local terms energy: -85.182179 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -13.211 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -258.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.179375 (E_RNA) where: Base-Base interactions energy: -188.836 where: short stacking energy: -73.605 Base-Backbone interact. energy: -1.245 local terms energy: -68.098790 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -197.472898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.472898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.472898 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.255 local terms energy: -66.037374 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -349.008669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.008669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008669 (E_RNA) where: Base-Base interactions energy: -240.275 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.987 local terms energy: -107.747040 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -25.494 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: 499 Temperature: 0.950000 Total energy: -341.759416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759416 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.010 local terms energy: -100.158476 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -340.618332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.618332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618332 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.001 local terms energy: -105.401365 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -331.419077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.419077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.419077 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.063 local terms energy: -101.579107 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -26.621 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: 499 Temperature: 1.100000 Total energy: -315.430401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.430401 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.103 local terms energy: -85.722317 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -319.654763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.654763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.654763 (E_RNA) where: Base-Base interactions energy: -227.618 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.144 local terms energy: -91.892060 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -23.013 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: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -319.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.408578 (E_RNA) where: Base-Base interactions energy: -224.375 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.076 local terms energy: -94.957309 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -292.833084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.833084 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -87.778 Base-Backbone interact. energy: 0.928 local terms energy: -77.564905 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -11.769 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -295.977216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.977216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.977216 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.286 local terms energy: -88.238373 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -17.472 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -189.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.869626 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.107 local terms energy: -64.279290 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -354.329419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.329419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329419 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.042 local terms energy: -104.997895 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -346.521777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521777 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.129 local terms energy: -103.654403 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -9.868 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -340.210633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.210633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.210633 (E_RNA) where: Base-Base interactions energy: -237.649 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.157 local terms energy: -102.404262 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -337.618054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.618054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.618054 (E_RNA) where: Base-Base interactions energy: -227.865 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.112 local terms energy: -109.640646 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.021 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: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -324.465505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.465505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.465505 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.102 local terms energy: -92.407798 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -315.595529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.595529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595529 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.015 local terms energy: -91.649856 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -29.118 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -313.169560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.169560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.169560 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.291 local terms energy: -90.642489 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -20.938 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -316.400949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.400949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.400949 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -98.139 Base-Backbone interact. energy: 0.148 local terms energy: -94.405298 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -308.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.400244 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.460 local terms energy: -83.569539 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -95.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811369 (E_RNA) where: Base-Base interactions energy: -39.672 where: short stacking energy: -25.245 Base-Backbone interact. energy: 1.166 local terms energy: -57.305527 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -354.192953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.192953 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -106.196 Base-Backbone interact. energy: -2.957 local terms energy: -108.131388 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -29.770 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: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -345.566471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.566471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.566471 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.608 local terms energy: -100.317990 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.445 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: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -340.394504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.394504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.394504 (E_RNA) where: Base-Base interactions energy: -236.821 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.705 local terms energy: -102.868152 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -13.979 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -328.026333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026333 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.103 local terms energy: -97.247816 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -25.572 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: 501 Temperature: 1.100000 Total energy: -327.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.876271 (E_RNA) where: Base-Base interactions energy: -233.222 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.192 local terms energy: -94.462413 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -26.843 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: 501 Temperature: 1.150000 Total energy: -313.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.862657 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.135 local terms energy: -85.780960 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -322.968333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968333 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.093 local terms energy: -89.519778 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -310.722198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.722198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.722198 (E_RNA) where: Base-Base interactions energy: -214.232 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.007 local terms energy: -96.483924 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -294.361716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.361716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.361716 (E_RNA) where: Base-Base interactions energy: -213.739 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.258 local terms energy: -80.365536 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -91.035258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.035258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.035258 (E_RNA) where: Base-Base interactions energy: -35.481 where: short stacking energy: -19.209 Base-Backbone interact. energy: -0.304 local terms energy: -55.249884 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -2.412 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15414489 moves confirmed later: 17697119 all moves confirmed: 33111608 percent of confirmed moves: 4.138951 current total energy: -318.556934 recalc. total energy: -318.556934 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16817838 moves confirmed later: 19491972 all moves confirmed: 36309810 percent of confirmed moves: 4.538726 current total energy: -306.668908 recalc. total energy: -306.668908 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13954125 moves confirmed later: 15674210 all moves confirmed: 29628335 percent of confirmed moves: 3.703542 current total energy: -315.677251 recalc. total energy: -315.677251 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 25044068 moves confirmed later: 30402995 all moves confirmed: 55447063 percent of confirmed moves: 6.930883 current total energy: -290.408119 recalc. total energy: -290.408119 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18249000 moves confirmed later: 21503110 all moves confirmed: 39752110 percent of confirmed moves: 4.969014 current total energy: -297.387934 recalc. total energy: -297.387934 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15627100 moves confirmed later: 18014253 all moves confirmed: 33641353 percent of confirmed moves: 4.205169 current total energy: -283.183906 recalc. total energy: -283.183906 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14747621 moves confirmed later: 16769084 all moves confirmed: 31516705 percent of confirmed moves: 3.939588 current total energy: -267.237727 recalc. total energy: -267.237727 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23274479 moves confirmed later: 27978911 all moves confirmed: 51253390 percent of confirmed moves: 6.406674 current total energy: -252.476448 recalc. total energy: -252.476448 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14428742 moves confirmed later: 16318506 all moves confirmed: 30747248 percent of confirmed moves: 3.843406 current total energy: -255.093967 recalc. total energy: -255.093967 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16604573 moves confirmed later: 19264689 all moves confirmed: 35869262 percent of confirmed moves: 4.483658 current total energy: -38.193567 recalc. total energy: -38.193567 out arg RESULTS//1/14019_3_UTR-a35fdb78_01 Time of doing 8000000 iterations: 3735.098 seconds